(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C20H23FN2O3 — CID 95558848

About (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95558848) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
• PubChem CID: 95558848
• Molecular Formula: C20H23FN2O3
• Molecular Weight: 358.41 g/mol
• Exact Mass: 358.17
• IUPAC Name: (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
• SMILES: CC(C)[C@@H]1CN(C(=O)c2ccco2)CCC(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C20H23FN2O3/c1-14(2)17-13-22(20(25)18-4-3-11-26-18)10-9-19(24)23(17)12-15-5-7-16(21)8-6-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3/t17-/m0/s1
• InChIKey: WYNQHRRLJIHNEM-KRWDZBQOSA-N
• XLogP: 3.32
• TPSA: 53.76 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.41
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95558848) is (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

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

The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(C(=O)c2ccco2)CCC(=O)N1Cc1ccc(F)cc1.

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

The InChIKey is WYNQHRRLJIHNEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-14(2)17-13-22(20(25)18-4-3-11-26-18)10-9-19(24)23(17)12-15-5-7-16(21)8-6-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3/t17-/m0/s1.

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

(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 358.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95558848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).