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

C22H21FN4O3S — CID 134514081

IUPAC(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCNS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-13-18-11-21(28)27(3)12-20(18)19-10-16(26-31(29,30)24-2)8-9-17(19)22(25-13)14-4-6-15(23)7-5-14/h4-13,24,26H,1-3H3/t13-/m0/s1
InChIKeyOJDDOWQOAGTVLL-ZDUSSCGKSA-N
MW440.50 g/mol
LogP2.98
Rot. Bonds4

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

(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514081) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514081
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCNS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-13-18-11-21(28)27(3)12-20(18)19-10-16(26-31(29,30)24-2)8-9-17(19)22(25-13)14-4-6-15(23)7-5-14/h4-13,24,26H,1-3H3/t13-/m0/s1
InChIKeyOJDDOWQOAGTVLL-ZDUSSCGKSA-N
XLogP2.98
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 118030288
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CID 134514289
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CID 134514292
CID 134514292
CID 134514297
CID 134514297
CID 134514309
CID 134514309
CID 134514331
CID 134514331
CID 134514497
CID 134514497
CID 134514569
CID 134514569
CID 134514590
CID 134514590
CID 134514593
CID 134514593

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514081) is (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one is CNS(=O)(=O)Nc1ccc2c(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-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is OJDDOWQOAGTVLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-13-18-11-21(28)27(3)12-20(18)19-10-16(26-31(29,30)24-2)8-9-17(19)22(25-13)14-4-6-15(23)7-5-14/h4-13,24,26H,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 440.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfamoylamino)-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).