56962303 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 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 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 8 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 17 8 8 9 10 13 11 12 14 15 17 20 15 19 21 11 30 31 12 32 33 34 35 36 37 15 38 39 16 40 41 42 43 44 18 19 21 22 23 24 25 26 45 27 46 28 47 26 48 49 29 50 29 51 52 2 1 2 1 1 1 1 1 1 1 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 2 1 1 2 1 2 2 1 1 1 2 1 1 1 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 4.666 2.0574 3.7894 6.3981 6.3981 5.5321 4.666 2.9176 7.2641 5.5321 7.2641 5.5321 6.3981 6.3981 5.5321 7.2641 4.666 3.8 3.8 6.3981 2.9061 2.9061 6.3981 7.2641 2 2 7.2641 8.1301 8.1301 7.4762 7.8747 4.9215 5.32 7.8747 7.4762 5.32 4.9215 6.6101 7.0087 6.186 5.7875 7.5741 7.801 6.9541 2.9132 5.8612 7.2641 1.4643 1.4643 7.2641 8.6671 8.6671 -3.4777 -4.0223 -4.0023 0.5223 2.5223 -1.9777 -0.4777 -3.5123 1.0223 1.0223 2.0223 2.0223 -0.4777 3.5223 -0.9777 4.0223 -2.4777 -1.9777 -0.9777 -2.4777 -2.5124 -0.4431 -3.4777 -1.9777 -1.9985 -0.9569 -3.9777 -2.4777 -3.4777 0.4397 1.13 1.13 0.4397 1.9146 2.6049 2.6049 1.9146 -1.0603 -0.3701 4.1049 3.4146 3.4854 4.3323 4.5592 0.1769 -3.7877 -1.3577 -2.3106 -0.6448 -4.5977 -2.1677 -3.7877 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 17 18 18 19 20 20 21 22 23 24 25 27 28 15 17 15 19 18 19 21 22 23 24 25 26 27 28 26 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 635 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C6081000000000000814000001E00040000000C08C1980433C083104000A902277277008200012502002988011864CA08603AC0DDD1942188608400C8C9471888008E00000000040200000000000008040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-5-nitro-3-phenyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethyl-1-piperazinyl)methyl]-5-nitro-3-phenyl-4-quinazolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-5-nitro-3-phenylquinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-5-nitro-3-phenylquinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-5-nitro-3-phenyl-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazino)methyl]-5-nitro-3-phenyl-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H23N5O3/c1-2-23-11-13-24(14-12-23)15-19-22-17-9-6-10-18(26(28)29)20(17)21(27)25(19)16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ULKTZXUFCBYXKO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.18008961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H23N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCN(CC1)CC2=NC3=C(C(=CC=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCN(CC1)CC2=NC3=C(C(=CC=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 85 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.18008961 29 0 0 0 0 0 0 0 1 -1