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

C29H29ClFNO4 — CID 45184611

IUPAC1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCCO2)C1
InChIInChI=1S/C29H29ClFNO4/c30-24-5-3-4-21(16-24)22-15-23-18-32(28(33)14-20-7-9-25(31)10-8-20)11-13-35-29(23)27(17-22)36-19-26-6-1-2-12-34-26/h3-5,7-10,15-17,26H,1-2,6,11-14,18-19H2
InChIKeyHSHYHUXXJGBNHL-UHFFFAOYSA-N
MW510.01 g/mol
LogP6.06
Rot. Bonds6

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

1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 45184611) has the molecular formula C29H29ClFNO4 and a molecular weight of 510.01 g/mol. Its IUPAC name is 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
PubChem CID45184611
Molecular FormulaC29H29ClFNO4
Molecular Weight510.01 g/mol
Exact Mass509.18
IUPAC Name1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCC2CCCCO2)C1
InChIInChI=1S/C29H29ClFNO4/c30-24-5-3-4-21(16-24)22-15-23-18-32(28(33)14-20-7-9-25(31)10-8-20)11-13-35-29(23)27(17-22)36-19-26-6-1-2-12-34-26/h3-5,7-10,15-17,26H,1-2,6,11-14,18-19H2
InChIKeyHSHYHUXXJGBNHL-UHFFFAOYSA-N
XLogP6.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrazol-1-ylethanone
CID 45248427
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
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-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-3-ylethanone
CID 45223016
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-(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
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
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-piperidin-4-ylmethanone
CID 56759614

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-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone (CID 45184611) is 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)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-(4-fluorophenyl)ethanone?
The InChIKey is HSHYHUXXJGBNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFNO4/c30-24-5-3-4-21(16-24)22-15-23-18-32(28(33)14-20-7-9-25(31)10-8-20)11-13-35-29(23)27(17-22)36-19-26-6-1-2-12-34-26/h3-5,7-10,15-17,26H,1-2,6,11-14,18-19H2.
What are the key properties of 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone?
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 510.01 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-fluorophenyl)ethanone is sourced from PubChem (CID 45184611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).