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

C27H24N2O4 — CID 4057220

IUPAC6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2C=C3Nc4ccccc4NC(c4ccc5c(c4)OCO5)C3C(=O)C2)c1
InChIInChI=1S/C27H24N2O4/c1-31-19-6-4-5-16(11-19)18-12-22-26(23(30)13-18)27(29-21-8-3-2-7-20(21)28-22)17-9-10-24-25(14-17)33-15-32-24/h2-12,14,18,26-29H,13,15H2,1H3
InChIKeyGYTUPTFDPKJSEL-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.26
Rot. Bonds3

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

6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4057220) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4057220
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2C=C3Nc4ccccc4NC(c4ccc5c(c4)OCO5)C3C(=O)C2)c1
InChIInChI=1S/C27H24N2O4/c1-31-19-6-4-5-16(11-19)18-12-22-26(23(30)13-18)27(29-21-8-3-2-7-20(21)28-22)17-9-10-24-25(14-17)33-15-32-24/h2-12,14,18,26-29H,13,15H2,1H3
InChIKeyGYTUPTFDPKJSEL-UHFFFAOYSA-N
XLogP5.26
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4753199
6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4125351
6-(2,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4233055
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
(6S,9S)-6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1051061
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
6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4145021
(6R,6aS,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2267651
6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4750490
6-(2,3-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4096432
cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4117215
9-(4-ethoxy-3-methoxyphenyl)-6-(2-fluorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057223

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4057220) is 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2C=C3Nc4ccccc4NC(c4ccc5c(c4)OCO5)C3C(=O)C2)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GYTUPTFDPKJSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-31-19-6-4-5-16(11-19)18-12-22-26(23(30)13-18)27(29-21-8-3-2-7-20(21)28-22)17-9-10-24-25(14-17)33-15-32-24/h2-12,14,18,26-29H,13,15H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 440.50 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4057220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).