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

C34H40N2O3 — CID 17063401

IUPAC9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)ccc1OC(C)C
InChIInChI=1S/C34H40N2O3/c1-7-38-31-20-23(14-17-30(31)39-21(2)3)33-32-28(35-26-10-8-9-11-27(26)36-33)18-24(19-29(32)37)22-12-15-25(16-13-22)34(4,5)6/h8-17,20-21,24,33,35-36H,7,18-19H2,1-6H3
InChIKeyCBVDAXRWJASCSR-UHFFFAOYSA-N
MW524.71 g/mol
LogP8.15
Rot. Bonds6

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

9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063401) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17063401
Molecular FormulaC34H40N2O3
Molecular Weight524.71 g/mol
Exact Mass524.30
IUPAC Name9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)ccc1OC(C)C
InChIInChI=1S/C34H40N2O3/c1-7-38-31-20-23(14-17-30(31)39-21(2)3)33-32-28(35-26-10-8-9-11-27(26)36-33)18-24(19-29(32)37)22-12-15-25(16-13-22)34(4,5)6/h8-17,20-21,24,33,35-36H,7,18-19H2,1-6H3
InChIKeyCBVDAXRWJASCSR-UHFFFAOYSA-N
XLogP8.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

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-(3,4-diethoxyphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063345
6-(3,4-diethoxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063595
9-(4-tert-butylphenyl)-6-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065069
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
CID 3828725
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-(4-ethylphenyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063668
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061745
[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
9-(4-tert-butylphenyl)-6-(3-chloro-4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063529

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 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) is 9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)ccc1OC(C)C.
What is the InChIKey of 9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CBVDAXRWJASCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-7-38-31-20-23(14-17-30(31)39-21(2)3)33-32-28(35-26-10-8-9-11-27(26)36-33)18-24(19-29(32)37)22-12-15-25(16-13-22)34(4,5)6/h8-17,20-21,24,33,35-36H,7,18-19H2,1-6H3.
What are the key properties of 9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 524.71 g/mol, XLogP of 8.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-6-(3-ethoxy-4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).