4450 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 8 7 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 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 3 8 5 7 12 4 9 20 6 10 6 21 22 11 8 23 24 25 26 15 16 13 27 14 28 29 30 31 14 32 33 17 34 18 35 19 36 19 37 38 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 3 1 4 9 20 3 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 5.0665 2.8361 4.6838 3.7599 2.4534 2.8361 3.7599 4.6838 5.3909 3.9118 2 2.129 3.0903 2.128 5.1321 6.3568 5.8392 7.064 6.8051 5.2919 1.9615 1.9615 4.1374 3.3825 5.2985 4.7647 4.4873 1.43 2.5674 1.6906 1.6906 3.1736 1.6347 4.5332 6.5173 5.6788 7.6628 7.2435 0.8365 1.7604 -0.0874 -0.47 0.8365 -0.0874 2.1431 1.7604 -0.7945 -1.5006 -0.7087 2.4675 -2.141 -1.7424 -1.7604 -0.5357 -2.4675 -1.2428 -2.2087 0.0336 1.214 0.4591 2.635 2.635 1.8413 2.3751 -1.7312 -0.4648 2.9059 2.9059 2.0291 -2.7554 -2.1179 -1.9209 0.0632 -3.0664 -1.0823 -2.6471 3 8 8 8 8 8 8 8 8 8 8 8 8 3 4 4 6 9 9 10 11 13 15 16 17 18 9 6 10 11 15 16 13 14 14 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 274 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A2000000000000000000000000000000000000000306000000000160000014000001E00000000000C14E19806320083000400800220420000820000200000088800080C880A262280B11987300864C00198A807B0C0E00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RGPDEAGGEXEMMM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 253.146664 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H19NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 253.33886 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 12.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 253.146664 19 1 0 1 0 0 0 0 1 1