7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

C24H24FNO4S — CID 50837816

IUPAC7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1S(=O)(=O)N1CCOc2ccc(COCc3ccc(F)cc3)cc2C1
InChIInChI=1S/C24H24FNO4S/c1-18-4-2-3-5-24(18)31(27,28)26-12-13-30-23-11-8-20(14-21(23)15-26)17-29-16-19-6-9-22(25)10-7-19/h2-11,14H,12-13,15-17H2,1H3
InChIKeyBBZMFSKJWVJGHS-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.43
Rot. Bonds6

About 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine

7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 50837816) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID50837816
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccccc1S(=O)(=O)N1CCOc2ccc(COCc3ccc(F)cc3)cc2C1
InChIInChI=1S/C24H24FNO4S/c1-18-4-2-3-5-24(18)31(27,28)26-12-13-30-23-11-8-20(14-21(23)15-26)17-29-16-19-6-9-22(25)10-7-19/h2-11,14H,12-13,15-17H2,1H3
InChIKeyBBZMFSKJWVJGHS-UHFFFAOYSA-N
XLogP4.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 50837816) is 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccccc1S(=O)(=O)N1CCOc2ccc(COCc3ccc(F)cc3)cc2C1.
What is the InChIKey of 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is BBZMFSKJWVJGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-18-4-2-3-5-24(18)31(27,28)26-12-13-30-23-11-8-20(14-21(23)15-26)17-29-16-19-6-9-22(25)10-7-19/h2-11,14H,12-13,15-17H2,1H3.
What are the key properties of 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 441.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 50837816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).