4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C23H20FNO2 — CID 71203024

IUPAC4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ccccc2F)CCO3)cc1
InChIInChI=1S/C23H20FNO2/c1-16-6-8-17(9-7-16)18-10-11-22-20(14-18)23(26)25(12-13-27-22)15-19-4-2-3-5-21(19)24/h2-11,14H,12-13,15H2,1H3
InChIKeyZBDKWNHBHHYIMO-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.84
Rot. Bonds3

About 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71203024) has the molecular formula C23H20FNO2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71203024
Molecular FormulaC23H20FNO2
Molecular Weight361.42 g/mol
Exact Mass361.15
IUPAC Name4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ccccc2F)CCO3)cc1
InChIInChI=1S/C23H20FNO2/c1-16-6-8-17(9-7-16)18-10-11-22-20(14-18)23(26)25(12-13-27-22)15-19-4-2-3-5-21(19)24/h2-11,14H,12-13,15H2,1H3
InChIKeyZBDKWNHBHHYIMO-UHFFFAOYSA-N
XLogP4.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71203024) is 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ccccc2F)CCO3)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ZBDKWNHBHHYIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO2/c1-16-6-8-17(9-7-16)18-10-11-22-20(14-18)23(26)25(12-13-27-22)15-19-4-2-3-5-21(19)24/h2-11,14H,12-13,15H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 361.42 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71203024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).