4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine

C17H17F2NO — CID 75453699

IUPAC4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1COc2ccccc2CN1Cc1cccc(F)c1F
InChIInChI=1S/C17H17F2NO/c1-12-11-21-16-8-3-2-5-13(16)9-20(12)10-14-6-4-7-15(18)17(14)19/h2-8,12H,9-11H2,1H3
InChIKeyMZFCRBUNJWBAOF-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.75
Rot. Bonds2

About 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine

4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 75453699) has the molecular formula C17H17F2NO and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID75453699
Molecular FormulaC17H17F2NO
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1COc2ccccc2CN1Cc1cccc(F)c1F
InChIInChI=1S/C17H17F2NO/c1-12-11-21-16-8-3-2-5-13(16)9-20(12)10-14-6-4-7-15(18)17(14)19/h2-8,12H,9-11H2,1H3
InChIKeyMZFCRBUNJWBAOF-UHFFFAOYSA-N
XLogP3.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenoxybenzamine
CID 4768
Phenoxybenzamine Hydrochloride
CID 5284441
Bephenium
CID 19667
Benproperine
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2,3,4,5-Tetrahydro-1,4-benzoxazepine
CID 21882775
1-[2-(2-Ethylphenoxy)ethyl]azepane hydrochloride
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1-(5-fluoro-2-phenoxyphenyl)-N-methylmethanamine
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N-benzyl-N-ethyl-3-(2-methoxyphenyl)-2-propen-1-amine
CID 783682
{2-[(3-Fluorobenzyl)oxy]phenyl}(pyrrolidin-1-yl)methanethione
CID 974562

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 75453699) is 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine is CC1COc2ccccc2CN1Cc1cccc(F)c1F.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is MZFCRBUNJWBAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO/c1-12-11-21-16-8-3-2-5-13(16)9-20(12)10-14-6-4-7-15(18)17(14)19/h2-8,12H,9-11H2,1H3.
What are the key properties of 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 289.33 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 75453699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).