1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one

C20H25N3O2 — CID 71448378

IUPAC1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one
SMILESCn1cc(-c2ccc3c(c2)COCC(=O)N3CC2CCCCC2)cn1
InChIInChI=1S/C20H25N3O2/c1-22-12-18(10-21-22)16-7-8-19-17(9-16)13-25-14-20(24)23(19)11-15-5-3-2-4-6-15/h7-10,12,15H,2-6,11,13-14H2,1H3
InChIKeyAIENKCWZGCOUKY-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.53
Rot. Bonds3

About 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one

1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one (PubChem CID 71448378) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one
PubChem CID71448378
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one
SMILESCn1cc(-c2ccc3c(c2)COCC(=O)N3CC2CCCCC2)cn1
InChIInChI=1S/C20H25N3O2/c1-22-12-18(10-21-22)16-7-8-19-17(9-16)13-25-14-20(24)23(19)11-15-5-3-2-4-6-15/h7-10,12,15H,2-6,11,13-14H2,1H3
InChIKeyAIENKCWZGCOUKY-UHFFFAOYSA-N
XLogP3.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one
CID 71448236
5-amino-1-(cyclohexylmethyl)-3H-indol-2-one
CID 43382539
7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one
CID 71448723
1-(cycloundecylmethyl)piperidine-2,6-dione
CID 177141930
7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one
CID 71728840
(3R)-3-ethyl-6-(1-methylpyrazol-4-yl)-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 121382739
[1-ethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methanol
CID 145091312
5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-amine
CID 176983699
5-amino-1-(cyclobutylmethyl)-3H-indol-2-one
CID 65457808
hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
CID 145091683
3-methoxy-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 121385700
1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane
CID 145105875

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one (CID 71448378) is 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one is Cn1cc(-c2ccc3c(c2)COCC(=O)N3CC2CCCCC2)cn1.
What is the InChIKey of 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is AIENKCWZGCOUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22-12-18(10-21-22)16-7-8-19-17(9-16)13-25-14-20(24)23(19)11-15-5-3-2-4-6-15/h7-10,12,15H,2-6,11,13-14H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one?
1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 339.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71448378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).