6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H27N3O5 — CID 2936701

IUPAC6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C28H27N3O5/c1-3-36-25-15-19(13-23(28(25)33)31(34)35)27-26-22(29-20-6-4-5-7-21(20)30-27)12-18(14-24(26)32)17-10-8-16(2)9-11-17/h4-11,13,15,18,27,29-30,33H,3,12,14H2,1-2H3
InChIKeyLMDSCQMKUQOMGG-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.99
Rot. Bonds5

About 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2936701) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2936701
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C28H27N3O5/c1-3-36-25-15-19(13-23(28(25)33)31(34)35)27-26-22(29-20-6-4-5-7-21(20)30-27)12-18(14-24(26)32)17-10-8-16(2)9-11-17/h4-11,13,15,18,27,29-30,33H,3,12,14H2,1-2H3
InChIKeyLMDSCQMKUQOMGG-UHFFFAOYSA-N
XLogP5.99
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1239739
(6R,9S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264481
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063334
(6S,9S)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27125207
(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94854842
9-(4-ethoxyphenyl)-6-(4-hydroxy-3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064335
[2-ethoxy-4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 17065092
(6S,9R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1345729
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063958
(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
(6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485373
6-(3-ethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3949396

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2936701) is 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C)cc2)C3)cc([N+](=O)[O-])c1O.
What is the InChIKey of 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LMDSCQMKUQOMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-36-25-15-19(13-23(28(25)33)31(34)35)27-26-22(29-20-6-4-5-7-21(20)30-27)12-18(14-24(26)32)17-10-8-16(2)9-11-17/h4-11,13,15,18,27,29-30,33H,3,12,14H2,1-2H3.
What are the key properties of 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 485.54 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2936701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).