(6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C36H39F3N2O2 — CID 2722317

About (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2722317) has the molecular formula C36H39F3N2O2 and a molecular weight of 588.71 g/mol. Its IUPAC name is (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2722317
• Molecular Formula: C36H39F3N2O2
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.30
• IUPAC Name: (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)[C@@H]2[C@@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C36H39F3N2O2/c1-5-6-7-12-32(43)41-30-11-9-8-10-28(30)40-29-21-25(23-13-17-26(18-14-23)35(2,3)4)22-31(42)33(29)34(41)24-15-19-27(20-16-24)36(37,38)39/h8-11,13-21,25,33-34,40H,5-7,12,22H2,1-4H3/t25-,33-,34+/m1/s1
• InChIKey: DCBYIJNISADDCQ-BYLXMBBZSA-N
• XLogP: 9.34
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2722317) is (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)[C@@H]2[C@@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is DCBYIJNISADDCQ-BYLXMBBZSA-N. The full InChI is InChI=1S/C36H39F3N2O2/c1-5-6-7-12-32(43)41-30-11-9-8-10-28(30)40-29-21-25(23-13-17-26(18-14-23)35(2,3)4)22-31(42)33(29)34(41)24-15-19-27(20-16-24)36(37,38)39/h8-11,13-21,25,33-34,40H,5-7,12,22H2,1-4H3/t25-,33-,34+/m1/s1.

What are the key properties of (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 588.71 g/mol, XLogP of 9.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-hexanoyl-6-[4-(trifluoromethyl)phenyl]-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2722317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).