9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C35H38N2O4 — CID 3679041

IUPAC9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2C3=C(CC(c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1OC
InChIInChI=1S/C35H38N2O4/c1-35(2,3)25-15-12-21(13-16-25)24-18-27-32(29(38)19-24)33(23-14-17-30(40-4)31(20-23)41-5)37(34(39)22-10-11-22)28-9-7-6-8-26(28)36-27/h6-9,12-17,20,22,24,33,36H,10-11,18-19H2,1-5H3
InChIKeyAXLVZRPBKJEJCP-UHFFFAOYSA-N
MW550.70 g/mol
LogP7.31
Rot. Bonds5

About 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3679041) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3679041
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Name9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2C3=C(CC(c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1OC
InChIInChI=1S/C35H38N2O4/c1-35(2,3)25-15-12-21(13-16-25)24-18-27-32(29(38)19-24)33(23-14-17-30(40-4)31(20-23)41-5)37(34(39)22-10-11-22)28-9-7-6-8-26(28)36-27/h6-9,12-17,20,22,24,33,36H,10-11,18-19H2,1-5H3
InChIKeyAXLVZRPBKJEJCP-UHFFFAOYSA-N
XLogP7.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclopropanecarbonyl)-6,9-bis(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4239284
5-acetyl-9-(4-tert-butylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3509727
(6R,9R)-5-acetyl-9-(4-tert-butylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389891
(6S,9R)-5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128147
5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882890
(6R)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51454622
(6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1410286
9-(4-tert-butylphenyl)-5-[(E)-3-phenylprop-2-enoyl]-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 5292216
(6R,9R)-5-acetyl-6-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 994489
(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427609
(6S,9S)-5-acetyl-6-(3-chlorophenyl)-9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493166
5-acetyl-6-(4-tert-butylphenyl)-9-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 71571354

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3679041) is 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2C3=C(CC(c4ccc(C(C)(C)C)cc4)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1OC.
What is the InChIKey of 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is AXLVZRPBKJEJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-35(2,3)25-15-12-21(13-16-25)24-18-27-32(29(38)19-24)33(23-14-17-30(40-4)31(20-23)41-5)37(34(39)22-10-11-22)28-9-7-6-8-26(28)36-27/h6-9,12-17,20,22,24,33,36H,10-11,18-19H2,1-5H3.
What are the key properties of 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 550.70 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3679041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).