(2S)-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 118253888

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
InChIInChI=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
InChIKeyANPJTTUBCRFBKA-RXVVDRJESA-N
MW470.48 g/mol
LogP2.46
Rot. Bonds7

About (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-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)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 118253888) has the molecular formula C24H24F2N4O4 and a molecular weight of 470.48 g/mol. Its IUPAC name is (2S)-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(2S)-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 CID118253888
Molecular FormulaC24H24F2N4O4
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
InChIInChI=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
InChIKeyANPJTTUBCRFBKA-RXVVDRJESA-N
XLogP2.46
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 118253888) is (2S)-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 (2S)-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 (2S)-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)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-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-RXVVDRJESA-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 (2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-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)-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 (2S)-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 118253888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).