(2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C24H24F2N4O3 — CID 134518177

IUPAC(2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1C(=O)C(F)(F)c2ccc(-c3ccc(CC(C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C24H24F2N4O3/c1-30-20-12-17(7-8-19(20)24(25,26)23(30)32)16-5-3-15(4-6-16)11-18(13-27)29-22(31)21-14-28-9-2-10-33-21/h3-8,12,18,21,28H,2,9-11,14H2,1H3,(H,29,31)/t18?,21-/m0/s1
InChIKeySABYNPLHFAPZQF-ZYZRXSCRSA-N
MW454.48 g/mol
LogP2.35
Rot. Bonds5

About (2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 134518177) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID134518177
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name(2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1C(=O)C(F)(F)c2ccc(-c3ccc(CC(C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21
InChIInChI=1S/C24H24F2N4O3/c1-30-20-12-17(7-8-19(20)24(25,26)23(30)32)16-5-3-15(4-6-16)11-18(13-27)29-22(31)21-14-28-9-2-10-33-21/h3-8,12,18,21,28H,2,9-11,14H2,1H3,(H,29,31)/t18?,21-/m0/s1
InChIKeySABYNPLHFAPZQF-ZYZRXSCRSA-N
XLogP2.35
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 134518190
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 165048800
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614
(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-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175075829
(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
CID 175564473
(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-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 140758274
(2S)-N-[(1S)-1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253879
(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
(2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253812

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 134518177) is (2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CN1C(=O)C(F)(F)c2ccc(-c3ccc(CC(C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21.
What is the InChIKey of (2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is SABYNPLHFAPZQF-ZYZRXSCRSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-30-20-12-17(7-8-19(20)24(25,26)23(30)32)16-5-3-15(4-6-16)11-18(13-27)29-22(31)21-14-28-9-2-10-33-21/h3-8,12,18,21,28H,2,9-11,14H2,1H3,(H,29,31)/t18?,21-/m0/s1.
What are the key properties of (2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 2.35, 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-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 134518177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).