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

C23H23FN4O4 — CID 162738687

IUPAC(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)c(F)c3)cc21
InChIInChI=1S/C23H23FN4O4/c1-28-19-11-15(5-6-20(19)32-23(28)30)14-3-4-16(18(24)10-14)9-17(12-25)27-22(29)21-13-26-7-2-8-31-21/h3-6,10-11,17,21,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,21-/m0/s1
InChIKeyONJDRXNRBKHINH-UWJYYQICSA-N
MW438.46 g/mol
LogP1.87
Rot. Bonds5

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

(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 162738687) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID162738687
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)c(F)c3)cc21
InChIInChI=1S/C23H23FN4O4/c1-28-19-11-15(5-6-20(19)32-23(28)30)14-3-4-16(18(24)10-14)9-17(12-25)27-22(29)21-13-26-7-2-8-31-21/h3-6,10-11,17,21,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,21-/m0/s1
InChIKeyONJDRXNRBKHINH-UWJYYQICSA-N
XLogP1.87
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 162738687) is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-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-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)c(F)c3)cc21.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is ONJDRXNRBKHINH-UWJYYQICSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-28-19-11-15(5-6-20(19)32-23(28)30)14-3-4-16(18(24)10-14)9-17(12-25)27-22(29)21-13-26-7-2-8-31-21/h3-6,10-11,17,21,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 1.87, 5 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-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 162738687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).