(3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C18H25FN2O3S — CID 95553339

About (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95553339) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
• PubChem CID: 95553339
• Molecular Formula: C18H25FN2O3S
• Molecular Weight: 368.47 g/mol
• Exact Mass: 368.16
• IUPAC Name: (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
• SMILES: CC(C)[C@H]1CN(S(=O)(=O)C2CC2)CCC(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C18H25FN2O3S/c1-13(2)17-12-20(25(23,24)16-7-8-16)10-9-18(22)21(17)11-14-3-5-15(19)6-4-14/h3-6,13,16-17H,7-12H2,1-2H3/t17-/m1/s1
• InChIKey: TVOJDVZZVFPDFT-QGZVFWFLSA-N
• XLogP: 2.38
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.47
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

The IUPAC name of (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95553339) is (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

What is the SMILES notation for (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

The canonical SMILES for (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(S(=O)(=O)C2CC2)CCC(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

The InChIKey is TVOJDVZZVFPDFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-13(2)17-12-20(25(23,24)16-7-8-16)10-9-18(22)21(17)11-14-3-5-15(19)6-4-14/h3-6,13,16-17H,7-12H2,1-2H3/t17-/m1/s1.

What are the key properties of (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

(3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 368.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95553339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).