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

C24H24FN3O — CID 134514569

IUPAC(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCCNc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O/c1-4-11-26-18-9-10-19-21(12-18)22-14-28(3)23(29)13-20(22)15(2)27-24(19)16-5-7-17(25)8-6-16/h5-10,12-15,26H,4,11H2,1-3H3/t15-/m0/s1
InChIKeyAIFFWJDLGXVEKI-HNNXBMFYSA-N
MW389.47 g/mol
LogP4.93
Rot. Bonds4

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

(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514569) has the molecular formula C24H24FN3O and a molecular weight of 389.47 g/mol. Its IUPAC name is (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514569
Molecular FormulaC24H24FN3O
Molecular Weight389.47 g/mol
Exact Mass389.19
IUPAC Name(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCCNc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O/c1-4-11-26-18-9-10-19-21(12-18)22-14-28(3)23(29)13-20(22)15(2)27-24(19)16-5-7-17(25)8-6-16/h5-10,12-15,26H,4,11H2,1-3H3/t15-/m0/s1
InChIKeyAIFFWJDLGXVEKI-HNNXBMFYSA-N
XLogP4.93
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514569) is (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one is CCCNc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is AIFFWJDLGXVEKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24FN3O/c1-4-11-26-18-9-10-19-21(12-18)22-14-28(3)23(29)13-20(22)15(2)27-24(19)16-5-7-17(25)8-6-16/h5-10,12-15,26H,4,11H2,1-3H3/t15-/m0/s1.
What are the key properties of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 389.47 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(propylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).