5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C31H32N2O4 — CID 4564425

IUPAC5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C31H32N2O4/c1-20(34)33-25-13-9-8-12-23(25)32-24-17-31(2,3)18-26(35)29(24)30(33)22-14-15-27(36-4)28(16-22)37-19-21-10-6-5-7-11-21/h5-16,30,32H,17-19H2,1-4H3
InChIKeyLZOBUTUXJXUMAW-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.44
Rot. Bonds5

About 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4564425) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4564425
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C31H32N2O4/c1-20(34)33-25-13-9-8-12-23(25)32-24-17-31(2,3)18-26(35)29(24)30(33)22-14-15-27(36-4)28(16-22)37-19-21-10-6-5-7-11-21/h5-16,30,32H,17-19H2,1-4H3
InChIKeyLZOBUTUXJXUMAW-UHFFFAOYSA-N
XLogP6.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4564425) is 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1.
What is the InChIKey of 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LZOBUTUXJXUMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-20(34)33-25-13-9-8-12-23(25)32-24-17-31(2,3)18-26(35)29(24)30(33)22-14-15-27(36-4)28(16-22)37-19-21-10-6-5-7-11-21/h5-16,30,32H,17-19H2,1-4H3.
What are the key properties of 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 496.61 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4564425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).