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

C25H28N2O3 — CID 1009458

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

(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1009458) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1009458
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: (6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C25H28N2O3/c1-5-22(29)27-19-12-8-7-11-17(19)26-18-14-25(2,3)15-20(28)23(18)24(27)16-10-6-9-13-21(16)30-4/h6-13,24,26H,5,14-15H2,1-4H3/t24-/m0/s1
• InChIKey: ABFQSPBPSJORQW-DEOSSOPVSA-N
• XLogP: 5.25
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1009458) is (6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC.

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

The InChIKey is ABFQSPBPSJORQW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-5-22(29)27-19-12-8-7-11-17(19)26-18-14-25(2,3)15-20(28)23(18)24(27)16-10-6-9-13-21(16)30-4/h6-13,24,26H,5,14-15H2,1-4H3/t24-/m0/s1.

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

(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 404.51 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1009458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).