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

C30H30N2O3 — CID 17063800

IUPAC6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H30N2O3/c1-30(2,3)21-11-8-18(9-12-21)20-14-24-28(25(33)15-20)29(32-23-7-5-4-6-22(23)31-24)19-10-13-26-27(16-19)35-17-34-26/h4-13,16,20,29,31-32H,14-15,17H2,1-3H3
InChIKeyKEWRFFDSQOUNBH-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.69
Rot. Bonds2

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

6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063800) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17063800
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H30N2O3/c1-30(2,3)21-11-8-18(9-12-21)20-14-24-28(25(33)15-20)29(32-23-7-5-4-6-22(23)31-24)19-10-13-26-27(16-19)35-17-34-26/h4-13,16,20,29,31-32H,14-15,17H2,1-3H3
InChIKeyKEWRFFDSQOUNBH-UHFFFAOYSA-N
XLogP6.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-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
(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
6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061982
(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
(6R,9S)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043019
9-(1,3-benzodioxol-5-yl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3636842
[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
9-(4-tert-butylphenyl)-6-(3-chloro-4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063529
6-(6-bromo-1,3-benzodioxol-5-yl)-9-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063572
9-(4-tert-butylphenyl)-6-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065069
methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 40909675

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-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-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063800) is 6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KEWRFFDSQOUNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-30(2,3)21-11-8-18(9-12-21)20-14-24-28(25(33)15-20)29(32-23-7-5-4-6-22(23)31-24)19-10-13-26-27(16-19)35-17-34-26/h4-13,16,20,29,31-32H,14-15,17H2,1-3H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 466.58 g/mol, XLogP of 6.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).