2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C21H22FN3O2 — CID 175888042

IUPAC2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)C1(C(N)=O)CNCCCO1
InChIInChI=1S/C21H22FN3O2/c22-19-8-6-17(7-9-19)16-4-2-15(3-5-16)12-18(13-23)21(20(24)26)14-25-10-1-11-27-21/h2-9,18,25H,1,10-12,14H2,(H2,24,26)/t18-,21?/m0/s1
InChIKeyOTUZIIRDDUAKOU-YMXDCFFPSA-N
MW367.42 g/mol
LogP2.41
Rot. Bonds5

About 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 175888042) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID175888042
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)C1(C(N)=O)CNCCCO1
InChIInChI=1S/C21H22FN3O2/c22-19-8-6-17(7-9-19)16-4-2-15(3-5-16)12-18(13-23)21(20(24)26)14-25-10-1-11-27-21/h2-9,18,25H,1,10-12,14H2,(H2,24,26)/t18-,21?/m0/s1
InChIKeyOTUZIIRDDUAKOU-YMXDCFFPSA-N
XLogP2.41
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazocane-2-carboxamide
CID 176825580
2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide
CID 171048837
(2R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253818
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CID 142904143
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CID 66719586
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CID 45090363
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CID 45090820
3-(4-fluorophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 82079287
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CID 97357080
2-bromo-3-(4-fluorophenyl)propanamide
CID 75480645
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
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2-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 175888042) is 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)C1(C(N)=O)CNCCCO1.
What is the InChIKey of 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is OTUZIIRDDUAKOU-YMXDCFFPSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-19-8-6-17(7-9-19)16-4-2-15(3-5-16)12-18(13-23)21(20(24)26)14-25-10-1-11-27-21/h2-9,18,25H,1,10-12,14H2,(H2,24,26)/t18-,21?/m0/s1.
What are the key properties of 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 175888042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).