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

C24H23F3N4O4 — CID 118253867

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC(F)(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)14-31-19-11-17(6-7-20(19)35-23(31)33)16-4-2-15(3-5-16)10-18(12-28)30-22(32)21-13-29-8-1-9-34-21/h2-7,11,18,21,29H,1,8-10,13-14H2,(H,30,32)/t18-,21-/m0/s1
InChIKeyKAGSLWGZQVTFPB-RXVVDRJESA-N
MW488.47 g/mol
LogP2.75
Rot. Bonds6

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

(2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 118253867) 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-(2,2,2-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-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID118253867
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC(F)(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)14-31-19-11-17(6-7-20(19)35-23(31)33)16-4-2-15(3-5-16)10-18(12-28)30-22(32)21-13-29-8-1-9-34-21/h2-7,11,18,21,29H,1,8-10,13-14H2,(H,30,32)/t18-,21-/m0/s1
InChIKeyKAGSLWGZQVTFPB-RXVVDRJESA-N
XLogP2.75
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(2,2,2-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-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 118253867) is (2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(2,2,2-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-(2,2,2-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-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC(F)(F)F)c3c2)cc1)NC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is KAGSLWGZQVTFPB-RXVVDRJESA-N. The full InChI is InChI=1S/C24H23F3N4O4/c25-24(26,27)14-31-19-11-17(6-7-20(19)35-23(31)33)16-4-2-15(3-5-16)10-18(12-28)30-22(32)21-13-29-8-1-9-34-21/h2-7,11,18,21,29H,1,8-10,13-14H2,(H,30,32)/t18-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.75, 6 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-(2,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 118253867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).