5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H30N2O3 — CID 2867190

IUPAC5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H30N2O3/c1-20(33)32-26-12-8-7-11-24(26)31-25-17-30(2,3)18-27(34)28(25)29(32)22-13-15-23(16-14-22)35-19-21-9-5-4-6-10-21/h4-16,29,31H,17-19H2,1-3H3
InChIKeyHTMLSKJOADXYEX-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.43
Rot. Bonds4

About 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2867190) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2867190
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H30N2O3/c1-20(33)32-26-12-8-7-11-24(26)31-25-17-30(2,3)18-27(34)28(25)29(32)22-13-15-23(16-14-22)35-19-21-9-5-4-6-10-21/h4-16,29,31H,17-19H2,1-3H3
InChIKeyHTMLSKJOADXYEX-UHFFFAOYSA-N
XLogP6.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2867190) is 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HTMLSKJOADXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-20(33)32-26-12-8-7-11-24(26)31-25-17-30(2,3)18-27(34)28(25)29(32)22-13-15-23(16-14-22)35-19-21-9-5-4-6-10-21/h4-16,29,31H,17-19H2,1-3H3.
What are the key properties of 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 466.58 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-9,9-dimethyl-6-(4-phenylmethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2867190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).