3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one

C18H22N4O3 — CID 77094773

IUPAC3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C18H22N4O3/c23-18-22(16-5-1-2-6-17(16)25-18)11-10-20-8-4-12-24-15(13-20)14-21-9-3-7-19-21/h1-3,5-7,9,15H,4,8,10-14H2
InChIKeyXSAPLOCQCJUHBQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.58
Rot. Bonds5

About 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 77094773) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID77094773
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C18H22N4O3/c23-18-22(16-5-1-2-6-17(16)25-18)11-10-20-8-4-12-24-15(13-20)14-21-9-3-7-19-21/h1-3,5-7,9,15H,4,8,10-14H2
InChIKeyXSAPLOCQCJUHBQ-UHFFFAOYSA-N
XLogP1.58
TPSA65.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95609452
(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane
CID 99946385
(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 99933659
4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 77090133
(2S)-4-[2-[(R)-phenylsulfinyl]ethyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95295560
3-[2-[(2R)-2-pyridin-3-ylmorpholin-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 99928981
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 115969276
4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 77083956
3-[2-[2-(1-aminoethyl)morpholin-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 81497395
2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 86285054

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one (CID 77094773) is 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1CCCOC(Cn2cccn2)C1.
What is the InChIKey of 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is XSAPLOCQCJUHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-18-22(16-5-1-2-6-17(16)25-18)11-10-20-8-4-12-24-15(13-20)14-21-9-3-7-19-21/h1-3,5-7,9,15H,4,8,10-14H2.
What are the key properties of 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 342.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 77094773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).