6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H20Cl2N2O3 — CID 4754203

IUPAC6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(Cl)cc2)C=C2Nc3ccccc3NC(c3cc4c(cc3Cl)OCO4)C12
InChIInChI=1S/C26H20Cl2N2O3/c27-16-7-5-14(6-8-16)15-9-21-25(22(31)10-15)26(30-20-4-2-1-3-19(20)29-21)17-11-23-24(12-18(17)28)33-13-32-23/h1-9,11-12,15,25-26,29-30H,10,13H2
InChIKeyGCJNUXIJTRTGEL-UHFFFAOYSA-N
MW479.36 g/mol
LogP6.56
Rot. Bonds2

About 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4754203) has the molecular formula C26H20Cl2N2O3 and a molecular weight of 479.36 g/mol. Its IUPAC name is 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4754203
Molecular FormulaC26H20Cl2N2O3
Molecular Weight479.36 g/mol
Exact Mass478.09
IUPAC Name6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(Cl)cc2)C=C2Nc3ccccc3NC(c3cc4c(cc3Cl)OCO4)C12
InChIInChI=1S/C26H20Cl2N2O3/c27-16-7-5-14(6-8-16)15-9-21-25(22(31)10-15)26(30-20-4-2-1-3-19(20)29-21)17-11-23-24(12-18(17)28)33-13-32-23/h1-9,11-12,15,25-26,29-30H,10,13H2
InChIKeyGCJNUXIJTRTGEL-UHFFFAOYSA-N
XLogP6.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[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

6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057227
6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057220
6-(2,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4233055
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5226553
9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5222718
6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4145021
6-(2,3-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4096432
methyl 4-(1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4099191
9-(4-ethoxy-3-methoxyphenyl)-6-(2-fluorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057223
6-(4-fluorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5077915
6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4750490
9-(3,4-dimethoxyphenyl)-6-pyridin-1-ium-4-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5235558

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4754203) is 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(Cl)cc2)C=C2Nc3ccccc3NC(c3cc4c(cc3Cl)OCO4)C12.
What is the InChIKey of 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GCJNUXIJTRTGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3/c27-16-7-5-14(6-8-16)15-9-21-25(22(31)10-15)26(30-20-4-2-1-3-19(20)29-21)17-11-23-24(12-18(17)28)33-13-32-23/h1-9,11-12,15,25-26,29-30H,10,13H2.
What are the key properties of 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 479.36 g/mol, XLogP of 6.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4754203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).