N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide

C24H21F2N3O2 — CID 134514593

IUPACN-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide
SMILESCCC(=O)Nc1cc2c(cc1F)C(c1ccc(F)cc1)=N[C@@H](C)c1cc(=O)n(C)cc1-2
InChIInChI=1S/C24H21F2N3O2/c1-4-22(30)28-21-10-17-18(9-20(21)26)24(14-5-7-15(25)8-6-14)27-13(2)16-11-23(31)29(3)12-19(16)17/h5-13H,4H2,1-3H3,(H,28,30)/t13-/m0/s1
InChIKeyALGYGFGSFLPGTO-ZDUSSCGKSA-N
MW421.45 g/mol
LogP4.59
Rot. Bonds3

About N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide

N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide (PubChem CID 134514593) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide.

Molecular Properties

Compound NameN-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide
PubChem CID134514593
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide
SMILESCCC(=O)Nc1cc2c(cc1F)C(c1ccc(F)cc1)=N[C@@H](C)c1cc(=O)n(C)cc1-2
InChIInChI=1S/C24H21F2N3O2/c1-4-22(30)28-21-10-17-18(9-20(21)26)24(14-5-7-15(25)8-6-14)27-13(2)16-11-23(31)29(3)12-19(16)17/h5-13H,4H2,1-3H3,(H,28,30)/t13-/m0/s1
InChIKeyALGYGFGSFLPGTO-ZDUSSCGKSA-N
XLogP4.59
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide?
The IUPAC name of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide (CID 134514593) is N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide.
What is the SMILES notation for N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide?
The canonical SMILES for N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide is CCC(=O)Nc1cc2c(cc1F)C(c1ccc(F)cc1)=N[C@@H](C)c1cc(=O)n(C)cc1-2.
What is the InChIKey of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide?
The InChIKey is ALGYGFGSFLPGTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-4-22(30)28-21-10-17-18(9-20(21)26)24(14-5-7-15(25)8-6-14)27-13(2)16-11-23(31)29(3)12-19(16)17/h5-13H,4H2,1-3H3,(H,28,30)/t13-/m0/s1.
What are the key properties of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide?
N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide has a molecular weight of 421.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propanamide is sourced from PubChem (CID 134514593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).