10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one

C21H18FN3O — CID 139493548

IUPAC10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCC1N=C(c2ccc(F)cc2)c2ccc(N)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C21H18FN3O/c1-12-17-10-20(26)25(2)11-19(17)18-9-15(23)7-8-16(18)21(24-12)13-3-5-14(22)6-4-13/h3-12H,23H2,1-2H3
InChIKeyXHKGQSLVBQXFRC-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.69
Rot. Bonds1

About 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one

10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 139493548) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID139493548
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCC1N=C(c2ccc(F)cc2)c2ccc(N)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C21H18FN3O/c1-12-17-10-20(26)25(2)11-19(17)18-9-15(23)7-8-16(18)21(24-12)13-3-5-14(22)6-4-13/h3-12H,23H2,1-2H3
InChIKeyXHKGQSLVBQXFRC-UHFFFAOYSA-N
XLogP3.69
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514590
(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514167
(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514538
(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
CID 142346532
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
CID 134514275
2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide
CID 139484695
N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 134514610
10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 139493505
N-ethyl-2-[7-(4-fluorophenyl)-10-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 153431674
N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen
CID 142346542
(5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
CID 139484853
3-(4-fluorophenyl)-4-(4-methylphenyl)aniline
CID 157225237

Frequently Asked Questions

What is the IUPAC name of 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 139493548) is 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CC1N=C(c2ccc(F)cc2)c2ccc(N)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is XHKGQSLVBQXFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-12-17-10-20(26)25(2)11-19(17)18-9-15(23)7-8-16(18)21(24-12)13-3-5-14(22)6-4-13/h3-12H,23H2,1-2H3.
What are the key properties of 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 347.39 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 139493548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).