1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one

C23H31N3O3 — CID 45182681

IUPAC1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCOC(c1ccc2c(c1)CN(C(=O)CCn1cccn1)CCO2)C1CCCCC1
InChIInChI=1S/C23H31N3O3/c1-28-23(18-6-3-2-4-7-18)19-8-9-21-20(16-19)17-25(14-15-29-21)22(27)10-13-26-12-5-11-24-26/h5,8-9,11-12,16,18,23H,2-4,6-7,10,13-15,17H2,1H3
InChIKeyJJPNDPIPARRBSQ-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.96
Rot. Bonds6

About 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one

1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 45182681) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID45182681
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCOC(c1ccc2c(c1)CN(C(=O)CCn1cccn1)CCO2)C1CCCCC1
InChIInChI=1S/C23H31N3O3/c1-28-23(18-6-3-2-4-7-18)19-8-9-21-20(16-19)17-25(14-15-29-21)22(27)10-13-26-12-5-11-24-26/h5,8-9,11-12,16,18,23H,2-4,6-7,10,13-15,17H2,1H3
InChIKeyJJPNDPIPARRBSQ-UHFFFAOYSA-N
XLogP3.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone
CID 45178849
[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45221061
[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
CID 45231545
[7-[(S)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 26334650
[7-[(S)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 42454674
[7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 42454677
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126435475
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 111434248
[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone
CID 56857579
1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one
CID 155994951
1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 176931568
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one
CID 131896896

Frequently Asked Questions

What is the IUPAC name of 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one (CID 45182681) is 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one is COC(c1ccc2c(c1)CN(C(=O)CCn1cccn1)CCO2)C1CCCCC1.
What is the InChIKey of 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is JJPNDPIPARRBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-28-23(18-6-3-2-4-7-18)19-8-9-21-20(16-19)17-25(14-15-29-21)22(27)10-13-26-12-5-11-24-26/h5,8-9,11-12,16,18,23H,2-4,6-7,10,13-15,17H2,1H3.
What are the key properties of 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one?
1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 397.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 45182681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).