9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H27N3O3 — CID 17061718

IUPAC9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccn2)cc1OC
InChIInChI=1S/C27H27N3O3/c1-3-33-24-12-11-17(16-25(24)32-2)18-14-22-26(23(31)15-18)27(21-10-6-7-13-28-21)30-20-9-5-4-8-19(20)29-22/h4-13,16,18,27,29-30H,3,14-15H2,1-2H3
InChIKeyDCWDATADGWFGTP-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.47
Rot. Bonds5

About 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061718) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17061718
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccn2)cc1OC
InChIInChI=1S/C27H27N3O3/c1-3-33-24-12-11-17(16-25(24)32-2)18-14-22-26(23(31)15-18)27(21-10-6-7-13-28-21)30-20-9-5-4-8-19(20)29-22/h4-13,16,18,27,29-30H,3,14-15H2,1-2H3
InChIKeyDCWDATADGWFGTP-UHFFFAOYSA-N
XLogP5.47
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6S,9S)-6-(4-chlorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264839
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
9-(4-ethoxy-3-methoxyphenyl)-6-(3-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063338
6-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063345
(6R,9R)-9-(4-ethoxy-3-methoxyphenyl)-6-(4-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1300156
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
(6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40842299
6-(3,4-diethoxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063595
9-(3,4-dimethoxyphenyl)-6-pyridin-1-ium-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3425106
(6R,9S)-6-(3-methoxy-4-propoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084376
6-(3-methoxy-4-propoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878690
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038741

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061718) is 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccn2)cc1OC.
What is the InChIKey of 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DCWDATADGWFGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-33-24-12-11-17(16-25(24)32-2)18-14-22-26(23(31)15-18)27(21-10-6-7-13-28-21)30-20-9-5-4-8-19(20)29-22/h4-13,16,18,27,29-30H,3,14-15H2,1-2H3.
What are the key properties of 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 441.53 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxy-3-methoxyphenyl)-6-pyridin-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).