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

C21H18FN3O — CID 134514292

IUPAC(5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESC[C@@H]1N=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/t12-/m0/s1
InChIKeyXHKGQSLVBQXFRC-LBPRGKRZSA-N
MW347.39 g/mol
LogP3.69
Rot. Bonds1

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

(5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514292) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is (5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514292
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name(5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESC[C@@H]1N=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/t12-/m0/s1
InChIKeyXHKGQSLVBQXFRC-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of (5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514292) is (5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(N)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of (5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is XHKGQSLVBQXFRC-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of (5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5S)-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 (5S)-10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).