(5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one

C21H17F2N3O — CID 134514590

IUPAC(5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2cc(F)c(N)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C21H17F2N3O/c1-11-14-9-20(27)26(2)10-17(14)15-8-19(24)18(23)7-16(15)21(25-11)12-3-5-13(22)6-4-12/h3-11H,24H2,1-2H3/t11-/m0/s1
InChIKeyOZERNIRSQPEPKJ-NSHDSACASA-N
MW365.38 g/mol
LogP3.82
Rot. Bonds1

About (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one

(5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514590) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514590
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name(5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2cc(F)c(N)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C21H17F2N3O/c1-11-14-9-20(27)26(2)10-17(14)15-8-19(24)18(23)7-16(15)21(25-11)12-3-5-13(22)6-4-12/h3-11H,24H2,1-2H3/t11-/m0/s1
InChIKeyOZERNIRSQPEPKJ-NSHDSACASA-N
XLogP3.82
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one with MolForge

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Related Compounds

(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514167
10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 139493548
(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)-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
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
N-ethyl-2-[7-(4-fluorophenyl)-10-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 153431674
(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
N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide
CID 139484616
4-(3-amino-4-fluorophenyl)-2-methylisoquinolin-1-one
CID 118021689

Frequently Asked Questions

What is the IUPAC name of (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514590) is (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is C[C@@H]1N=C(c2ccc(F)cc2)c2cc(F)c(N)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is OZERNIRSQPEPKJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H17F2N3O/c1-11-14-9-20(27)26(2)10-17(14)15-8-19(24)18(23)7-16(15)21(25-11)12-3-5-13(22)6-4-12/h3-11H,24H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 365.38 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).