10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

C23H21FN2OS — CID 134514272

IUPAC10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCSCc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1
InChIInChI=1S/C23H21FN2OS/c1-3-28-14-15-4-9-19-20(10-15)21-13-26(2)22(27)11-17(21)12-25-23(19)16-5-7-18(24)8-6-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeyFVMXHOJOFFSRCV-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.80
Rot. Bonds4

About 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514272) has the molecular formula C23H21FN2OS and a molecular weight of 392.50 g/mol. Its IUPAC name is 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514272
Molecular FormulaC23H21FN2OS
Molecular Weight392.50 g/mol
Exact Mass392.14
IUPAC Name10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCSCc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1
InChIInChI=1S/C23H21FN2OS/c1-3-28-14-15-4-9-19-20(10-15)21-13-26(2)22(27)11-17(21)12-25-23(19)16-5-7-18(24)8-6-16/h4-11,13H,3,12,14H2,1-2H3
InChIKeyFVMXHOJOFFSRCV-UHFFFAOYSA-N
XLogP4.80
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514272) is 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CCSCc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1.
What is the InChIKey of 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is FVMXHOJOFFSRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2OS/c1-3-28-14-15-4-9-19-20(10-15)21-13-26(2)22(27)11-17(21)12-25-23(19)16-5-7-18(24)8-6-16/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 392.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(ethylsulfanylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).