1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one

C30H33F2N3O2 — CID 175238386

About 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one

1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one (PubChem CID 175238386) has the molecular formula C30H33F2N3O2 and a molecular weight of 505.61 g/mol. Its IUPAC name is 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one
• PubChem CID: 175238386
• Molecular Formula: C30H33F2N3O2
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.25
• IUPAC Name: 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one
• SMILES: CCCCC(O)C(Cc1cc(F)cc(F)c1)C(=O)[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1N
• InChI: InChI=1S/C30H33F2N3O2/c1-3-4-14-26(36)24(17-19-15-21(31)18-22(32)16-19)29(37)28-30(33)35(2)25-13-9-8-12-23(25)27(34-28)20-10-6-5-7-11-20/h5-13,15-16,18,24,26,28,30,36H,3-4,14,17,33H2,1-2H3/t24?,26?,28-,30?/m1/s1
• InChIKey: WRLWHQHZNRYZBG-RHWLBCCOSA-N
• XLogP: 4.88
• TPSA: 78.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one?

The IUPAC name of 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one (CID 175238386) is 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one.

What is the SMILES notation for 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one?

The canonical SMILES for 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one is CCCCC(O)C(Cc1cc(F)cc(F)c1)C(=O)[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1N.

What is the InChIKey of 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one?

The InChIKey is WRLWHQHZNRYZBG-RHWLBCCOSA-N. The full InChI is InChI=1S/C30H33F2N3O2/c1-3-4-14-26(36)24(17-19-15-21(31)18-22(32)16-19)29(37)28-30(33)35(2)25-13-9-8-12-23(25)27(34-28)20-10-6-5-7-11-20/h5-13,15-16,18,24,26,28,30,36H,3-4,14,17,33H2,1-2H3/t24?,26?,28-,30?/m1/s1.

What are the key properties of 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one?

1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one has a molecular weight of 505.61 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one is sourced from PubChem (CID 175238386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).