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

C32H35BrN2O3 — CID 17065179

IUPAC6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1c(Br)cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc1OC
InChIInChI=1S/C32H35BrN2O3/c1-6-38-31-23(33)15-21(18-28(31)37-5)30-29-26(34-24-9-7-8-10-25(24)35-30)16-20(17-27(29)36)19-11-13-22(14-12-19)32(2,3)4/h7-15,18,20,30,34-35H,6,16-17H2,1-5H3
InChIKeyQQKFXRUFRKLZOV-UHFFFAOYSA-N
MW575.55 g/mol
LogP8.13
Rot. Bonds5

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

6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17065179) has the molecular formula C32H35BrN2O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17065179
Molecular FormulaC32H35BrN2O3
Molecular Weight575.55 g/mol
Exact Mass574.18
IUPAC Name6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1c(Br)cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc1OC
InChIInChI=1S/C32H35BrN2O3/c1-6-38-31-23(33)15-21(18-28(31)37-5)30-29-26(34-24-9-7-8-10-25(24)35-30)16-20(17-27(29)36)19-11-13-22(14-12-19)32(2,3)4/h7-15,18,20,30,34-35H,6,16-17H2,1-5H3
InChIKeyQQKFXRUFRKLZOV-UHFFFAOYSA-N
XLogP8.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062978
6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3311556
6-(3-bromo-4,5-dimethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3913449
9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063401
(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
6,9-bis(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4058754
9-(4-tert-butylphenyl)-6-(3-chloro-4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063529
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
9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063229
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-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063308

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 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) is 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1c(Br)cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc1OC.
What is the InChIKey of 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QQKFXRUFRKLZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN2O3/c1-6-38-31-23(33)15-21(18-28(31)37-5)30-29-26(34-24-9-7-8-10-25(24)35-30)16-20(17-27(29)36)19-11-13-22(14-12-19)32(2,3)4/h7-15,18,20,30,34-35H,6,16-17H2,1-5H3.
What are the key properties of 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 575.55 g/mol, XLogP of 8.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17065179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).