[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C22H24FNO3 — CID 72888758

IUPAC[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCC1(C)CC1(C(=O)N1CCOc2ccc(CO)cc2C1)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO3/c1-21(2)14-22(21,17-4-6-18(23)7-5-17)20(26)24-9-10-27-19-8-3-15(13-25)11-16(19)12-24/h3-8,11,25H,9-10,12-14H2,1-2H3
InChIKeyFPDQJGUJCBOEEI-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.41
Rot. Bonds3

About [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 72888758) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID72888758
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCC1(C)CC1(C(=O)N1CCOc2ccc(CO)cc2C1)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO3/c1-21(2)14-22(21,17-4-6-18(23)7-5-17)20(26)24-9-10-27-19-8-3-15(13-25)11-16(19)12-24/h3-8,11,25H,9-10,12-14H2,1-2H3
InChIKeyFPDQJGUJCBOEEI-UHFFFAOYSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1H-imidazol-5-yl)methanone
CID 90652881
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfanylphenyl)methanone
CID 42331742
N-[[4-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 50832967
(2R)-2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 129495142
3-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 72898974
(2R)-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-naphthalen-2-yloxypropan-1-one
CID 97154336
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
7-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122565123

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 72888758) is [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CC1(C)CC1(C(=O)N1CCOc2ccc(CO)cc2C1)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is FPDQJGUJCBOEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-21(2)14-22(21,17-4-6-18(23)7-5-17)20(26)24-9-10-27-19-8-3-15(13-25)11-16(19)12-24/h3-8,11,25H,9-10,12-14H2,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 369.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 72888758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).