6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C29H29BrN2O3 — CID 17063958

IUPAC6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(CC)cc2)C3)cc(Br)c1O
InChIInChI=1S/C29H29BrN2O3/c1-3-17-9-11-18(12-10-17)19-14-24-27(25(33)15-19)28(32-23-8-6-5-7-22(23)31-24)20-13-21(30)29(34)26(16-20)35-4-2/h5-13,16,19,28,31-32,34H,3-4,14-15H2,1-2H3
InChIKeyNMYKLFPYDJOMTI-UHFFFAOYSA-N
MW533.47 g/mol
LogP7.10
Rot. Bonds5

About 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063958) has the molecular formula C29H29BrN2O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17063958
Molecular FormulaC29H29BrN2O3
Molecular Weight533.47 g/mol
Exact Mass532.14
IUPAC Name6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(CC)cc2)C3)cc(Br)c1O
InChIInChI=1S/C29H29BrN2O3/c1-3-17-9-11-18(12-10-17)19-14-24-27(25(33)15-19)28(32-23-8-6-5-7-22(23)31-24)20-13-21(30)29(34)26(16-20)35-4-2/h5-13,16,19,28,31-32,34H,3-4,14-15H2,1-2H3
InChIKeyNMYKLFPYDJOMTI-UHFFFAOYSA-N
XLogP7.10
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(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-(3,4-diethoxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063595
(6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092233
(6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1051073
6-(3-ethoxy-4-propan-2-yloxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062091
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062978
(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-(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-ethoxy-4-hydroxy-5-nitrophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2936701
6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065179
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
(6R,9S)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94484305

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 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) is 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(CC)cc2)C3)cc(Br)c1O.
What is the InChIKey of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NMYKLFPYDJOMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O3/c1-3-17-9-11-18(12-10-17)19-14-24-27(25(33)15-19)28(32-23-8-6-5-7-22(23)31-24)20-13-21(30)29(34)26(16-20)35-4-2/h5-13,16,19,28,31-32,34H,3-4,14-15H2,1-2H3.
What are the key properties of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 533.47 g/mol, XLogP of 7.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).