4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C35H38N2O6 — CID 23917695

IUPAC4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2C3C(=O)CC(c4ccc(C(C)(C)C)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1OC
InChIInChI=1S/C35H38N2O6/c1-35(2,3)24-13-10-21(11-14-24)23-18-26-33(28(38)19-23)34(22-12-15-29(42-4)30(20-22)43-5)37(31(39)16-17-32(40)41)27-9-7-6-8-25(27)36-26/h6-15,20,23,33-34H,16-19H2,1-5H3,(H,40,41)
InChIKeyHBIJJCQNASDTJW-UHFFFAOYSA-N
MW582.70 g/mol
LogP6.79
Rot. Bonds7

About 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 23917695) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
PubChem CID23917695
Molecular FormulaC35H38N2O6
Molecular Weight582.70 g/mol
Exact Mass582.27
IUPAC Name4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2C3C(=O)CC(c4ccc(C(C)(C)C)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1OC
InChIInChI=1S/C35H38N2O6/c1-35(2,3)24-13-10-21(11-14-24)23-18-26-33(28(38)19-23)34(22-12-15-29(42-4)30(20-22)43-5)37(31(39)16-17-32(40)41)27-9-7-6-8-25(27)36-26/h6-15,20,23,33-34H,16-19H2,1-5H3,(H,40,41)
InChIKeyHBIJJCQNASDTJW-UHFFFAOYSA-N
XLogP6.79
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 6984470
4-[6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23861879
9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23833498
6-(2-butan-2-yloxyphenyl)-9-(3,4-dimethoxyphenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23889711
4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 78434126
5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 74725168
N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 123739148
(6R)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6984892
[3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 23917696
methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 23746495
6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23917690
4-[9-(4-tert-butylphenyl)-7-oxo-6-pyridin-4-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 3652613

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 23917695) is 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COc1ccc(C2C3C(=O)CC(c4ccc(C(C)(C)C)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1OC.
What is the InChIKey of 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The InChIKey is HBIJJCQNASDTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6/c1-35(2,3)24-13-10-21(11-14-24)23-18-26-33(28(38)19-23)34(22-12-15-29(42-4)30(20-22)43-5)37(31(39)16-17-32(40)41)27-9-7-6-8-25(27)36-26/h6-15,20,23,33-34H,16-19H2,1-5H3,(H,40,41).
What are the key properties of 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 582.70 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 23917695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).