2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C34H38N2O3 — CID 4679859

IUPAC2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1cc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H38N2O3/c1-33(2,3)23-17-22(18-24(32(23)39)34(4,5)6)30-29-26(13-10-14-28(29)37)35-27-19-21(15-16-25(27)36-30)31(38)20-11-8-7-9-12-20/h7-9,11-12,15-19,30,35-36,39H,10,13-14H2,1-6H3
InChIKeyOTKXGLFDIDVGKX-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.80
Rot. Bonds3

About 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4679859) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4679859
Molecular FormulaC34H38N2O3
Molecular Weight522.69 g/mol
Exact Mass522.29
IUPAC Name2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1cc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H38N2O3/c1-33(2,3)23-17-22(18-24(32(23)39)34(4,5)6)30-29-26(13-10-14-28(29)37)35-27-19-21(15-16-25(27)36-30)31(38)20-11-8-7-9-12-20/h7-9,11-12,15-19,30,35-36,39H,10,13-14H2,1-6H3
InChIKeyOTKXGLFDIDVGKX-UHFFFAOYSA-N
XLogP7.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4679859) is 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)(C)c1cc(C2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is OTKXGLFDIDVGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-33(2,3)23-17-22(18-24(32(23)39)34(4,5)6)30-29-26(13-10-14-28(29)37)35-27-19-21(15-16-25(27)36-30)31(38)20-11-8-7-9-12-20/h7-9,11-12,15-19,30,35-36,39H,10,13-14H2,1-6H3.
What are the key properties of 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 522.69 g/mol, XLogP of 7.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4679859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).