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

C26H30N2O4 — CID 4748893

IUPAC6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=CC(C)(C)CC(=O)C2C1c1cc(OC)ccc1OC
InChIInChI=1S/C26H30N2O4/c1-6-23(30)28-20-10-8-7-9-18(20)27-19-14-26(2,3)15-21(29)24(19)25(28)17-13-16(31-4)11-12-22(17)32-5/h7-14,24-25,27H,6,15H2,1-5H3
InChIKeyYXJLHYMWCTYPTD-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.11
Rot. Bonds4

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

6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4748893) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4748893
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=CC(C)(C)CC(=O)C2C1c1cc(OC)ccc1OC
InChIInChI=1S/C26H30N2O4/c1-6-23(30)28-20-10-8-7-9-18(20)27-19-14-26(2,3)15-21(29)24(19)25(28)17-13-16(31-4)11-12-22(17)32-5/h7-14,24-25,27H,6,15H2,1-5H3
InChIKeyYXJLHYMWCTYPTD-UHFFFAOYSA-N
XLogP5.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5065877
(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2257137
(6R,6aR,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2265891
(6S,6aR)-6-(4-methoxyphenyl)-5-propanoyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2280553
(6S,6aR,9R)-6-(3,4-dimethoxyphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2168819
6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4575478
5-benzoyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4748996
5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5083081
9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4755539
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4142216
methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 4752550
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4748893) is 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=CC(C)(C)CC(=O)C2C1c1cc(OC)ccc1OC.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YXJLHYMWCTYPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-6-23(30)28-20-10-8-7-9-18(20)27-19-14-26(2,3)15-21(29)24(19)25(28)17-13-16(31-4)11-12-22(17)32-5/h7-14,24-25,27H,6,15H2,1-5H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 434.54 g/mol, XLogP of 5.11, 4 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-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4748893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).