[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone

C31H36ClF2N3O2 — CID 123289043

About [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone

[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone (PubChem CID 123289043) has the molecular formula C31H36ClF2N3O2 and a molecular weight of 556.10 g/mol. Its IUPAC name is [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone
• PubChem CID: 123289043
• Molecular Formula: C31H36ClF2N3O2
• Molecular Weight: 556.10 g/mol
• Exact Mass: 555.25
• IUPAC Name: [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone
• SMILES: CCC(F)(F)c1cccc(C(=O)N2CCC(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)CCC(C)(C)C2)c1
• InChI: InChI=1S/C31H36ClF2N3O2/c1-4-31(33,34)25-9-5-8-23(17-25)29(39)37-16-13-21(11-14-30(2,3)20-37)27(38)28-35-15-12-24(19-36-28)22-7-6-10-26(32)18-22/h5-10,17-19,21H,4,11-16,20H2,1-3H3,(H,35,36)
• InChIKey: JYOOVXFCCLDITO-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.10
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone?

The IUPAC name of [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone (CID 123289043) is [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone.

What is the SMILES notation for [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone?

The canonical SMILES for [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone is CCC(F)(F)c1cccc(C(=O)N2CCC(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)CCC(C)(C)C2)c1.

What is the InChIKey of [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone?

The InChIKey is JYOOVXFCCLDITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF2N3O2/c1-4-31(33,34)25-9-5-8-23(17-25)29(39)37-16-13-21(11-14-30(2,3)20-37)27(38)28-35-15-12-24(19-36-28)22-7-6-10-26(32)18-22/h5-10,17-19,21H,4,11-16,20H2,1-3H3,(H,35,36).

What are the key properties of [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone?

[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone has a molecular weight of 556.10 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepin-2-yl]-[1-[3-(1,1-difluoropropyl)benzoyl]-7,7-dimethylazocan-4-yl]methanone is sourced from PubChem (CID 123289043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).