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

C17H15ClFNO — CID 102616136

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(Cc2cc(F)ccc2Cl)c2ccccc21
InChIInChI=1S/C17H15ClFNO/c18-15-8-7-13(19)10-12(15)11-20-9-3-6-17(21)14-4-1-2-5-16(14)20/h1-2,4-5,7-8,10H,3,6,9,11H2
InChIKeyVTYSTMNABCCUFS-UHFFFAOYSA-N
MW303.76 g/mol
LogP4.46
Rot. Bonds2

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

1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 102616136) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID102616136
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(Cc2cc(F)ccc2Cl)c2ccccc21
InChIInChI=1S/C17H15ClFNO/c18-15-8-7-13(19)10-12(15)11-20-9-3-6-17(21)14-4-1-2-5-16(14)20/h1-2,4-5,7-8,10H,3,6,9,11H2
InChIKeyVTYSTMNABCCUFS-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 102616136) is 1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(Cc2cc(F)ccc2Cl)c2ccccc21.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is VTYSTMNABCCUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO/c18-15-8-7-13(19)10-12(15)11-20-9-3-6-17(21)14-4-1-2-5-16(14)20/h1-2,4-5,7-8,10H,3,6,9,11H2.
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 303.76 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 102616136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).