1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone

C26H28ClN3O4 — CID 45248427

IUPAC1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCCO2)C1
InChIInChI=1S/C26H28ClN3O4/c27-22-6-3-5-19(14-22)20-13-21-16-29(25(31)17-30-9-4-8-28-30)10-12-33-26(21)24(15-20)34-18-23-7-1-2-11-32-23/h3-6,8-9,13-15,23H,1-2,7,10-12,16-18H2
InChIKeyYDRRGXVBSCVSPE-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.57
Rot. Bonds6

About 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone

1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone (PubChem CID 45248427) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
PubChem CID45248427
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCCO2)C1
InChIInChI=1S/C26H28ClN3O4/c27-22-6-3-5-19(14-22)20-13-21-16-29(25(31)17-30-9-4-8-28-30)10-12-33-26(21)24(15-20)34-18-23-7-1-2-11-32-23/h3-6,8-9,13-15,23H,1-2,7,10-12,16-18H2
InChIKeyYDRRGXVBSCVSPE-UHFFFAOYSA-N
XLogP4.57
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 45171316
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
CID 45184611
2-(4-fluorophenyl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42318809
3-(3-methylpyrazol-1-yl)-1-[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 42166270
[9-[[(2S)-oxan-2-yl]methoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 42428788
[1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 45199021
(E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one
CID 45227672
1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 45173961
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(tetrazol-2-yl)ethanone
CID 56752914
2-(2,5-dimethoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 45226662
1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-3-ylethanone
CID 45223016
1-[4-[2-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]phenyl]imidazolidin-2-one
CID 26282477

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone (CID 45248427) is 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCCO2)C1.
What is the InChIKey of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?
The InChIKey is YDRRGXVBSCVSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c27-22-6-3-5-19(14-22)20-13-21-16-29(25(31)17-30-9-4-8-28-30)10-12-33-26(21)24(15-20)34-18-23-7-1-2-11-32-23/h3-6,8-9,13-15,23H,1-2,7,10-12,16-18H2.
What are the key properties of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone?
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone has a molecular weight of 481.98 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 45248427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).