N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C24H24F2N4O4 — CID 140758274

About N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 140758274) has the molecular formula C24H24F2N4O4 and a molecular weight of 470.48 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 140758274
• Molecular Formula: C24H24F2N4O4
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.18
• IUPAC Name: N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC(F)F)c3c2)cc1)NC(=O)C1CNCCCO1
• InChI: InChI=1S/C24H24F2N4O4/c25-22(26)14-30-19-11-17(6-7-20(19)34-24(30)32)16-4-2-15(3-5-16)10-18(12-27)29-23(31)21-13-28-8-1-9-33-21/h2-7,11,18,21-22,28H,1,8-10,13-14H2,(H,29,31)/t18-,21?/m0/s1
• InChIKey: ANPJTTUBCRFBKA-YMXDCFFPSA-N
• XLogP: 2.46
• TPSA: 109.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 140758274) is N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC(F)F)c3c2)cc1)NC(=O)C1CNCCCO1.

What is the InChIKey of N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The InChIKey is ANPJTTUBCRFBKA-YMXDCFFPSA-N. The full InChI is InChI=1S/C24H24F2N4O4/c25-22(26)14-30-19-11-17(6-7-20(19)34-24(30)32)16-4-2-15(3-5-16)10-18(12-27)29-23(31)21-13-28-8-1-9-33-21/h2-7,11,18,21-22,28H,1,8-10,13-14H2,(H,29,31)/t18-,21?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 470.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 140758274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).