(6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C25H25F3N2O4 — CID 1009417

About (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1009417) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1009417
• Molecular Formula: C25H25F3N2O4
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.18
• IUPAC Name: (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1OC
• InChI: InChI=1S/C25H25F3N2O4/c1-24(2)12-16-20(18(31)13-24)21(14-8-7-11-19(33-3)22(14)34-4)30(23(32)25(26,27)28)17-10-6-5-9-15(17)29-16/h5-11,21,29H,12-13H2,1-4H3/t21-/m0/s1
• InChIKey: BLYNKRXGSRMZCK-NRFANRHFSA-N
• XLogP: 5.41
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1009417) is (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1OC.

What is the InChIKey of (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is BLYNKRXGSRMZCK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-24(2)12-16-20(18(31)13-24)21(14-8-7-11-19(33-3)22(14)34-4)30(23(32)25(26,27)28)17-10-6-5-9-15(17)29-16/h5-11,21,29H,12-13H2,1-4H3/t21-/m0/s1.

What are the key properties of (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 474.48 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1009417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).