6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C31H32N2O4 — CID 4142216

IUPAC6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1
InChIInChI=1S/C31H32N2O4/c1-31(2)18-24-29(26(34)19-31)30(22-17-21(36-3)14-15-27(22)37-4)33(25-13-9-8-12-23(25)32-24)28(35)16-20-10-6-5-7-11-20/h5-15,17,30,32H,16,18-19H2,1-4H3
InChIKeyGJKQXNOGLSMQDT-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.09
Rot. Bonds5

About 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4142216) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4142216
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1
InChIInChI=1S/C31H32N2O4/c1-31(2)18-24-29(26(34)19-31)30(22-17-21(36-3)14-15-27(22)37-4)33(25-13-9-8-12-23(25)32-24)28(35)16-20-10-6-5-7-11-20/h5-15,17,30,32H,16,18-19H2,1-4H3
InChIKeyGJKQXNOGLSMQDT-UHFFFAOYSA-N
XLogP6.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1008831
9,9-dimethyl-5-propanoyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027549
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458
(6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1027478
6-(2,6-dichlorophenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4549185
(6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1114784
N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055463
(6S)-5-[2-(4-chlorophenyl)acetyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94482325
6-(5-bromothiophen-2-yl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2864750
9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3130507
2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione
CID 3716327
(6R)-5-acetyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1365545

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4142216) is 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GJKQXNOGLSMQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-31(2)18-24-29(26(34)19-31)30(22-17-21(36-3)14-15-27(22)37-4)33(25-13-9-8-12-23(25)32-24)28(35)16-20-10-6-5-7-11-20/h5-15,17,30,32H,16,18-19H2,1-4H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 496.61 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4142216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).