N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

C15H17ClN4O3 — CID 72863903

IUPACN-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1ccc(-n2ccnc2)c(Cl)c1)N1CCOCC(O)C1
InChIInChI=1S/C15H17ClN4O3/c16-13-7-11(1-2-14(13)20-4-3-17-10-20)18-15(22)19-5-6-23-9-12(21)8-19/h1-4,7,10,12,21H,5-6,8-9H2,(H,18,22)
InChIKeyXQLZYGNRKCHCBS-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.75
Rot. Bonds2

About N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide (PubChem CID 72863903) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
PubChem CID72863903
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC NameN-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1ccc(-n2ccnc2)c(Cl)c1)N1CCOCC(O)C1
InChIInChI=1S/C15H17ClN4O3/c16-13-7-11(1-2-14(13)20-4-3-17-10-20)18-15(22)19-5-6-23-9-12(21)8-19/h1-4,7,10,12,21H,5-6,8-9H2,(H,18,22)
InChIKeyXQLZYGNRKCHCBS-UHFFFAOYSA-N
XLogP1.75
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(3-chloro-4-piperidin-1-ylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 94819719
(3R)-N-(3,4-dichlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 40973267
(6S)-N-[4-(3-acetylphenyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
CID 97285821
1-(3-chloro-4-imidazol-1-ylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 56786021
N-(3-chloro-4-pyrazol-1-ylphenyl)-2-(furan-2-yl)morpholine-4-carboxamide
CID 126792095
(4aR,6S,8aR)-N-(3-chloro-4-imidazol-1-ylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 163334225
(6R)-6-hydroxy-N-[4-(2-pyridin-2-ylethylsulfanyl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97279180
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CID 112505677
(2R)-N-(3-chloro-4-imidazol-1-ylphenyl)-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 95282583
2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607400
trans-(1R,2R)-N-[3-(3-chloro-4-imidazol-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95278022
1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea
CID 125177948

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide (CID 72863903) is N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide is O=C(Nc1ccc(-n2ccnc2)c(Cl)c1)N1CCOCC(O)C1.
What is the InChIKey of N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide?
The InChIKey is XQLZYGNRKCHCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c16-13-7-11(1-2-14(13)20-4-3-17-10-20)18-15(22)19-5-6-23-9-12(21)8-19/h1-4,7,10,12,21H,5-6,8-9H2,(H,18,22).
What are the key properties of N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide?
N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide has a molecular weight of 336.78 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-imidazol-1-ylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 72863903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).