9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C32H36N2O4 — CID 17063308

IUPAC9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC
InChIInChI=1S/C32H36N2O4/c1-32(2,3)21-13-11-19(12-14-21)20-17-25-28(26(35)18-20)29(34-24-10-8-7-9-23(24)33-25)22-15-16-27(36-4)31(38-6)30(22)37-5/h7-16,20,29,33-34H,17-18H2,1-6H3
InChIKeyIELNFYWBLSJSHV-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.99
Rot. Bonds5

About 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063308) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17063308
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC
InChIInChI=1S/C32H36N2O4/c1-32(2,3)21-13-11-19(12-14-21)20-17-25-28(26(35)18-20)29(34-24-10-8-7-9-23(24)33-25)22-15-16-27(36-4)31(38-6)30(22)37-5/h7-16,20,29,33-34H,17-18H2,1-6H3
InChIKeyIELNFYWBLSJSHV-UHFFFAOYSA-N
XLogP6.99
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119579
9-(4-ethylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065177
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-(2-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064894
6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062420
(6R,9S)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043019
6-(2,3-dimethoxyphenyl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064267
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-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065179
6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062305
methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 40909675
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(2,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093044

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063308) is 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC.
What is the InChIKey of 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IELNFYWBLSJSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-32(2,3)21-13-11-19(12-14-21)20-17-25-28(26(35)18-20)29(34-24-10-8-7-9-23(24)33-25)22-15-16-27(36-4)31(38-6)30(22)37-5/h7-16,20,29,33-34H,17-18H2,1-6H3.
What are the key properties of 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 512.65 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).