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

C24H25N3O3 — CID 170029947

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)C(=O)CC3)cc1)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C24H25N3O3/c25-14-20(27-24(29)23-15-26-10-1-11-30-23)12-16-2-4-17(5-3-16)19-7-6-18-8-9-22(28)21(18)13-19/h2-7,13,20,23,26H,1,8-12,15H2,(H,27,29)/t20-,23-/m0/s1
InChIKeyGKGJZRPLDOOSQI-REWPJTCUSA-N
MW403.48 g/mol
LogP2.41
Rot. Bonds5

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

(2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 170029947) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID170029947
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)C(=O)CC3)cc1)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C24H25N3O3/c25-14-20(27-24(29)23-15-26-10-1-11-30-23)12-16-2-4-17(5-3-16)19-7-6-18-8-9-22(28)21(18)13-19/h2-7,13,20,23,26H,1,8-12,15H2,(H,27,29)/t20-,23-/m0/s1
InChIKeyGKGJZRPLDOOSQI-REWPJTCUSA-N
XLogP2.41
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253818
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-2,3-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 176511011
(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-[(1S)-1-cyano-2-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171048777
(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-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 134518177
(2S)-N-[(1S)-1-cyano-2-[4-[3-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253827
(2S)-N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 134518190
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-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175436505
(2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170028452

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 170029947) is (2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)C(=O)CC3)cc1)NC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is GKGJZRPLDOOSQI-REWPJTCUSA-N. The full InChI is InChI=1S/C24H25N3O3/c25-14-20(27-24(29)23-15-26-10-1-11-30-23)12-16-2-4-17(5-3-16)19-7-6-18-8-9-22(28)21(18)13-19/h2-7,13,20,23,26H,1,8-12,15H2,(H,27,29)/t20-,23-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 170029947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).