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

C22H20FN3O — CID 134514167

IUPAC(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCc1cc2c(cc1N)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O/c1-12-8-18-17(9-20(12)24)19-11-26(3)21(27)10-16(19)13(2)25-22(18)14-4-6-15(23)7-5-14/h4-11,13H,24H2,1-3H3/t13-/m0/s1
InChIKeySSBKSJGRTCCOKL-ZDUSSCGKSA-N
MW361.42 g/mol
LogP3.99
Rot. Bonds1

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

(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514167) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is (5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514167
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCc1cc2c(cc1N)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O/c1-12-8-18-17(9-20(12)24)19-11-26(3)21(27)10-16(19)13(2)25-22(18)14-4-6-15(23)7-5-14/h4-11,13H,24H2,1-3H3/t13-/m0/s1
InChIKeySSBKSJGRTCCOKL-ZDUSSCGKSA-N
XLogP3.99
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.99
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)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514167) is (5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is Cc1cc2c(cc1N)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of (5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is SSBKSJGRTCCOKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-12-8-18-17(9-20(12)24)19-11-26(3)21(27)10-16(19)13(2)25-22(18)14-4-6-15(23)7-5-14/h4-11,13H,24H2,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 361.42 g/mol, XLogP of 3.99, 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)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).