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

C26H30FN5O4 — CID 168678893

About (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 168678893) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 168678893
• Molecular Formula: C26H30FN5O4
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.23
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-(dimethylamino)ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: CN(C)CCn1c(=O)oc2c(F)cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
• InChI: InChI=1S/C26H30FN5O4/c1-31(2)9-10-32-22-14-19(13-21(27)24(22)36-26(32)34)18-6-4-17(5-7-18)12-20(15-28)30-25(33)23-16-29-8-3-11-35-23/h4-7,13-14,20,23,29H,3,8-12,16H2,1-2H3,(H,30,33)/t20-,23-/m0/s1
• InChIKey: MXLUPQFOOQNBIW-REWPJTCUSA-N
• XLogP: 1.89
• TPSA: 112.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 168678893) is (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CN(C)CCn1c(=O)oc2c(F)cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21.

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

The InChIKey is MXLUPQFOOQNBIW-REWPJTCUSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-31(2)9-10-32-22-14-19(13-21(27)24(22)36-26(32)34)18-6-4-17(5-7-18)12-20(15-28)30-25(33)23-16-29-8-3-11-35-23/h4-7,13-14,20,23,29H,3,8-12,16H2,1-2H3,(H,30,33)/t20-,23-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[4-[3-[2-(dimethylamino)ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 168678893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).