9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C31H32N2O3 — CID 3130507

About 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3130507) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3130507
• Molecular Formula: C31H32N2O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.24
• IUPAC Name: 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C31H32N2O3/c1-4-28(35)33-25-16-10-9-15-23(25)32-24-18-31(2,3)19-26(34)29(24)30(33)22-14-8-11-17-27(22)36-20-21-12-6-5-7-13-21/h5-17,30,32H,4,18-20H2,1-3H3
• InChIKey: WNQIDTLMDJMSMG-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3130507) is 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCc1ccccc1.

What is the InChIKey of 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is WNQIDTLMDJMSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-4-28(35)33-25-16-10-9-15-23(25)32-24-18-31(2,3)19-26(34)29(24)30(33)22-14-8-11-17-27(22)36-20-21-12-6-5-7-13-21/h5-17,30,32H,4,18-20H2,1-3H3.

What are the key properties of 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 480.61 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3130507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).