6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C29H28N2O4 — CID 17061982

IUPAC6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H28N2O4/c1-2-13-33-21-10-7-18(8-11-21)20-14-24-28(25(32)15-20)29(31-23-6-4-3-5-22(23)30-24)19-9-12-26-27(16-19)35-17-34-26/h3-12,16,20,29-31H,2,13-15,17H2,1H3
InChIKeyDCPJWBWXUQGYQK-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.18
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061982) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17061982
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H28N2O4/c1-2-13-33-21-10-7-18(8-11-21)20-14-24-28(25(32)15-20)29(31-23-6-4-3-5-22(23)30-24)19-9-12-26-27(16-19)35-17-34-26/h3-12,16,20,29-31H,2,13-15,17H2,1H3
InChIKeyDCPJWBWXUQGYQK-UHFFFAOYSA-N
XLogP6.18
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9S)-6-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983805
9-(4-ethoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062757
(6R,9R)-9-(4-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088172
6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063800
(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-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063229
9-(3-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3662594
(6R,9R)-9-(1,3-benzodioxol-5-yl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038672
(6S,9S)-9-(1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093069
[4-[(6S,9R)-9-(1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]-2-methoxyphenyl] acetate
CID 1335000
(6R,9S)-6-(3-methoxy-4-propoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084376
6-(3-methoxy-4-propoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878690

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061982) is 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DCPJWBWXUQGYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-2-13-33-21-10-7-18(8-11-21)20-14-24-28(25(32)15-20)29(31-23-6-4-3-5-22(23)30-24)19-9-12-26-27(16-19)35-17-34-26/h3-12,16,20,29-31H,2,13-15,17H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 468.55 g/mol, XLogP of 6.18, 5 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-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).