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

C17H15F2NO — CID 105403525

IUPAC1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(Cc2cc(F)cc(F)c2)c2ccccc21
InChIInChI=1S/C17H15F2NO/c18-13-8-12(9-14(19)10-13)11-20-7-3-6-17(21)15-4-1-2-5-16(15)20/h1-2,4-5,8-10H,3,6-7,11H2
InChIKeySMYXFRKFURZTMQ-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.95
Rot. Bonds2

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

1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 105403525) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID105403525
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(Cc2cc(F)cc(F)c2)c2ccccc21
InChIInChI=1S/C17H15F2NO/c18-13-8-12(9-14(19)10-13)11-20-7-3-6-17(21)15-4-1-2-5-16(15)20/h1-2,4-5,8-10H,3,6-7,11H2
InChIKeySMYXFRKFURZTMQ-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 105403525) is 1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(Cc2cc(F)cc(F)c2)c2ccccc21.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is SMYXFRKFURZTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c18-13-8-12(9-14(19)10-13)11-20-7-3-6-17(21)15-4-1-2-5-16(15)20/h1-2,4-5,8-10H,3,6-7,11H2.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 287.31 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 105403525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).