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

C17H14ClFN2O — CID 159509952

IUPAC3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one
SMILESCc1cc(F)cc(C2=NC(N)C(=O)Cc3c(Cl)cccc32)c1
InChIInChI=1S/C17H14ClFN2O/c1-9-5-10(7-11(19)6-9)16-12-3-2-4-14(18)13(12)8-15(22)17(20)21-16/h2-7,17H,8,20H2,1H3
InChIKeyMALWDCVGAQGLDP-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.03
Rot. Bonds1

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

3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159509952) has the molecular formula C17H14ClFN2O and a molecular weight of 316.76 g/mol. Its IUPAC name is 3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one
PubChem CID159509952
Molecular FormulaC17H14ClFN2O
Molecular Weight316.76 g/mol
Exact Mass316.08
IUPAC Name3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one
SMILESCc1cc(F)cc(C2=NC(N)C(=O)Cc3c(Cl)cccc32)c1
InChIInChI=1S/C17H14ClFN2O/c1-9-5-10(7-11(19)6-9)16-12-3-2-4-14(18)13(12)8-15(22)17(20)21-16/h2-7,17H,8,20H2,1H3
InChIKeyMALWDCVGAQGLDP-UHFFFAOYSA-N
XLogP3.03
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one (CID 159509952) is 3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one is Cc1cc(F)cc(C2=NC(N)C(=O)Cc3c(Cl)cccc32)c1.
What is the InChIKey of 3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is MALWDCVGAQGLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O/c1-9-5-10(7-11(19)6-9)16-12-3-2-4-14(18)13(12)8-15(22)17(20)21-16/h2-7,17H,8,20H2,1H3.
What are the key properties of 3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one?
3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 316.76 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-1-(3-fluoro-5-methylphenyl)-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159509952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).