4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one

C25H27F3N4O3S — CID 59613599

About 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 59613599) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 59613599
• Molecular Formula: C25H27F3N4O3S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.18
• IUPAC Name: 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one
• SMILES: N[C@@H](CC(=O)N1CC(=O)N(CC(=O)N2CCSCC2)c2ccccc2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C25H27F3N4O3S/c26-19-12-21(28)20(27)10-17(19)9-18(29)11-23(33)31-13-16-3-1-2-4-22(16)32(25(35)14-31)15-24(34)30-5-7-36-8-6-30/h1-4,10,12,18H,5-9,11,13-15,29H2/t18-/m1/s1
• InChIKey: YYYYVRJRVDKWQL-GOSISDBHSA-N
• XLogP: 2.31
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one (CID 59613599) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one is N[C@@H](CC(=O)N1CC(=O)N(CC(=O)N2CCSCC2)c2ccccc2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is YYYYVRJRVDKWQL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c26-19-12-21(28)20(27)10-17(19)9-18(29)11-23(33)31-13-16-3-1-2-4-22(16)32(25(35)14-31)15-24(34)30-5-7-36-8-6-30/h1-4,10,12,18H,5-9,11,13-15,29H2/t18-/m1/s1.

What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one?

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 520.58 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 59613599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).