69994316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 16 16 16 17 17 17 18 18 19 19 21 21 21 22 22 23 23 24 26 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 37 37 38 39 39 40 40 41 41 42 42 43 14 24 30 25 31 10 12 14 11 13 15 15 18 15 20 20 63 64 10 11 44 45 46 47 48 49 13 50 51 52 53 16 17 54 55 21 56 57 19 22 20 23 58 59 60 24 61 25 62 25 27 28 33 29 32 34 35 39 40 65 66 67 69 70 71 36 68 37 72 36 73 38 74 75 38 76 77 41 78 42 79 43 80 43 81 82 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 10.3759 1.4061 1.4061 8.8154 6.6682 4.9362 5.8022 4.9362 7.3266 8.3154 6.5935 8.4501 7.4945 9.8126 5.8022 10.2465 11.2437 4.0702 4.0702 4.9362 11.6776 3.1762 3.1762 2.2702 2.2702 6.0847 5.2187 6.0847 5.2187 1.4099 0.5381 4.3527 6.9786 5.2187 6.9786 4.3527 7.8847 7.8847 4.3527 6.0847 4.3527 6.0847 5.2187 7.5531 6.8143 8.9079 8.2691 6.2835 6.0011 8.4964 9.0631 7.04 7.8045 10.3082 9.6497 11.182 11.8405 12.2362 11.9466 11.119 3.1834 3.1834 5.4731 4.3993 2.0299 1.4123 0.7899 3.8157 0.8461 0 0.2302 6.9715 5.2187 6.9715 3.8157 8.4204 8.4204 3.8157 6.6216 3.8157 6.6216 5.2187 3.2208 3.3342 1.2858 3.9723 3.31 3.31 1.81 0.31 4.9874 4.8383 4.3072 3.0414 2.7467 4.047 2.81 4.948 5.0227 2.81 1.81 1.31 5.9237 3.3447 1.2753 2.8308 1.7892 12.62 12.12 13.62 11.12 4.3341 1.7825 12.62 12.0854 14.12 14.1547 13.62 12.5992 13.6408 10.62 10.62 9.62 9.62 9.12 5.5645 5.3366 5.0211 5.4566 4.8441 4.1245 2.4232 2.949 2.325 2.2097 5.5649 5.1159 4.4058 4.8548 5.6547 6.4823 6.1927 3.9646 0.6554 0 0 4.3318 4.9541 4.3365 12.31 2.3206 2.0904 1.2444 11.4654 14.74 14.7746 13.93 12.2871 13.9529 10.93 10.93 9.31 9.31 8.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 18 18 19 19 22 23 24 26 26 26 27 28 28 29 29 32 33 34 35 37 39 40 41 42 15 18 15 20 19 22 20 23 24 25 25 27 28 33 32 34 35 39 40 36 37 36 38 38 41 42 43 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 708 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FB0000000000000000000000000000000000000003C60C1820580000000F1F400001E00100000000C0CC19E0633F6F7481400A803277274008288292122A00998213EEC988D6EB2C4F9DB94342A6EC61BCAE827B0D0D30EA0400302001240004080060400248000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;1-phenylnaphthalene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1,4-diazepan-1-yl]-1-butanone;1-phenylnaphthalene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;1-phenylnaphthalene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;1-phenylnaphthalene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;1-phenylnaphthalene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;1-phenylnaphthalene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H27N5O3.C16H12/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h11-12H,4-10H2,1-3H3,(H2,20,21,22);1-12H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PMQRXYKCSMYUHD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.30529012 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C35H39N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.30529012 43 0 0 0 0 0 0 0 2 -1