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

C23H24N4O3 — CID 167103473

IUPAC(2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#CC(Cc1ccc2c(c1)CN(c1ccccc1)C2=O)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C23H24N4O3/c24-13-18(26-22(28)21-14-25-9-4-10-30-21)12-16-7-8-20-17(11-16)15-27(23(20)29)19-5-2-1-3-6-19/h1-3,5-8,11,18,21,25H,4,9-10,12,14-15H2,(H,26,28)/t18?,21-/m0/s1
InChIKeyDFDKMKRJZGIVSW-ZYZRXSCRSA-N
MW404.47 g/mol
LogP1.78
Rot. Bonds5

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

(2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 167103473) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID167103473
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#CC(Cc1ccc2c(c1)CN(c1ccccc1)C2=O)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C23H24N4O3/c24-13-18(26-22(28)21-14-25-9-4-10-30-21)12-16-7-8-20-17(11-16)15-27(23(20)29)19-5-2-1-3-6-19/h1-3,5-8,11,18,21,25H,4,9-10,12,14-15H2,(H,26,28)/t18?,21-/m0/s1
InChIKeyDFDKMKRJZGIVSW-ZYZRXSCRSA-N
XLogP1.78
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171048777
N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 170279335
(2R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253818
(2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170029947
(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
CID 175564473
(2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170031703
(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175075829
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614
(2S)-N-[1-cyano-2-(9-cyano-2-fluoro-6-methyl-5-oxo-7H-benzo[d][2]benzazepin-3-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 167103576
(2S)-N-[1-cyano-2-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175079444
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406107
(2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177200778

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide (CID 167103473) is (2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide is N#CC(Cc1ccc2c(c1)CN(c1ccccc1)C2=O)NC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is DFDKMKRJZGIVSW-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H24N4O3/c24-13-18(26-22(28)21-14-25-9-4-10-30-21)12-16-7-8-20-17(11-16)15-27(23(20)29)19-5-2-1-3-6-19/h1-3,5-8,11,18,21,25H,4,9-10,12,14-15H2,(H,26,28)/t18?,21-/m0/s1.
What are the key properties of (2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 167103473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).