3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one

C16H12ClFN2O — CID 157421073

IUPAC3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one
SMILESNC1N=C(c2cccc(Cl)c2)c2cccc(F)c2CC1=O
InChIInChI=1S/C16H12ClFN2O/c17-10-4-1-3-9(7-10)15-11-5-2-6-13(18)12(11)8-14(21)16(19)20-15/h1-7,16H,8,19H2
InChIKeyBPKJDIUDGNGTRS-UHFFFAOYSA-N
MW302.74 g/mol
LogP2.73
Rot. Bonds1

About 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one

3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one (PubChem CID 157421073) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one
PubChem CID157421073
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC Name3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one
SMILESNC1N=C(c2cccc(Cl)c2)c2cccc(F)c2CC1=O
InChIInChI=1S/C16H12ClFN2O/c17-10-4-1-3-9(7-10)15-11-5-2-6-13(18)12(11)8-14(21)16(19)20-15/h1-7,16H,8,19H2
InChIKeyBPKJDIUDGNGTRS-UHFFFAOYSA-N
XLogP2.73
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one (CID 157421073) is 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one is NC1N=C(c2cccc(Cl)c2)c2cccc(F)c2CC1=O.
What is the InChIKey of 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is BPKJDIUDGNGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c17-10-4-1-3-9(7-10)15-11-5-2-6-13(18)12(11)8-14(21)16(19)20-15/h1-7,16H,8,19H2.
What are the key properties of 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one?
3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 302.74 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chlorophenyl)-6-fluoro-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 157421073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).