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

C24H23F3N4O4 — CID 175436505

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

(2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 175436505) 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-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 175436505
• Molecular Formula: C24H23F3N4O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(C(F)C(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
• InChI: InChI=1S/C24H23F3N4O4/c25-21(26)22(27)31-18-11-16(6-7-19(18)35-24(31)33)15-4-2-14(3-5-15)10-17(12-28)30-23(32)20-13-29-8-1-9-34-20/h2-7,11,17,20-22,29H,1,8-10,13H2,(H,30,32)/t17-,20-,22?/m0/s1
• InChIKey: GMFFQOQMEJXGQH-BJQRHOHNSA-N
• XLogP: 2.92
• 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	2.92
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-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 175436505) is (2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(1,2,2-trifluoroethyl)-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-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(C(F)C(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1.

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

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

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

(2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.92, 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-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 175436505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).