1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one

C17H16FNO — CID 1474991

IUPAC1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1CCCc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C17H16FNO/c18-15-8-3-5-13(11-15)12-19-16-9-2-1-6-14(16)7-4-10-17(19)20/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyBPTOSZIRDKQCPX-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.70
Rot. Bonds2

About 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one

1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 1474991) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID1474991
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1CCCc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C17H16FNO/c18-15-8-3-5-13(11-15)12-19-16-9-2-1-6-14(16)7-4-10-17(19)20/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyBPTOSZIRDKQCPX-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 1474991) is 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one is O=C1CCCc2ccccc2N1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is BPTOSZIRDKQCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c18-15-8-3-5-13(11-15)12-19-16-9-2-1-6-14(16)7-4-10-17(19)20/h1-3,5-6,8-9,11H,4,7,10,12H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 269.32 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 1474991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).