(2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C24H23F3N4O4 — CID 118253812

About (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 118253812) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 118253812
• Molecular Formula: C24H23F3N4O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-c2cc(F)c3oc(=O)n(CC(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
• InChI: InChI=1S/C24H23F3N4O4/c25-18-9-16(10-19-22(18)35-24(33)31(19)13-21(26)27)15-4-2-14(3-5-15)8-17(11-28)30-23(32)20-12-29-6-1-7-34-20/h2-5,9-10,17,20-21,29H,1,6-8,12-13H2,(H,30,32)/t17-,20-/m0/s1
• InChIKey: PVRGXPYTNXSTMU-PXNSSMCTSA-N
• XLogP: 2.60
• TPSA: 109.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 118253812) is (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2cc(F)c3oc(=O)n(CC(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The InChIKey is PVRGXPYTNXSTMU-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c25-18-9-16(10-19-22(18)35-24(33)31(19)13-21(26)27)15-4-2-14(3-5-15)8-17(11-28)30-23(32)20-12-29-6-1-7-34-20/h2-5,9-10,17,20-21,29H,1,6-8,12-13H2,(H,30,32)/t17-,20-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

(2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 118253812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).