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

C24H25FN2O3S — CID 142346532

IUPAC(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
SMILESCCS(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.O
InChIInChI=1S/C24H23FN2O2S.H2O/c1-4-30(29)14-16-5-10-19-21(11-16)22-13-27(3)23(28)12-20(22)15(2)26-24(19)17-6-8-18(25)9-7-17;/h5-13,15H,4,14H2,1-3H3;1H2/t15-,30?;/m0./s1
InChIKeyBGOLVIGYYQFQGE-HSIYPEGNSA-N
MW440.54 g/mol
LogP3.55
Rot. Bonds4

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

(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate (PubChem CID 142346532) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is (5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate.

Molecular Properties

Compound Name(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
PubChem CID142346532
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
SMILESCCS(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.O
InChIInChI=1S/C24H23FN2O2S.H2O/c1-4-30(29)14-16-5-10-19-21(11-16)22-13-27(3)23(28)12-20(22)15(2)26-24(19)17-6-8-18(25)9-7-17;/h5-13,15H,4,14H2,1-3H3;1H2/t15-,30?;/m0./s1
InChIKeyBGOLVIGYYQFQGE-HSIYPEGNSA-N
XLogP3.55
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate?
The IUPAC name of (5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate (CID 142346532) is (5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate.
What is the SMILES notation for (5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate?
The canonical SMILES for (5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate is CCS(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.O.
What is the InChIKey of (5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate?
The InChIKey is BGOLVIGYYQFQGE-HSIYPEGNSA-N. The full InChI is InChI=1S/C24H23FN2O2S.H2O/c1-4-30(29)14-16-5-10-19-21(11-16)22-13-27(3)23(28)12-20(22)15(2)26-24(19)17-6-8-18(25)9-7-17;/h5-13,15H,4,14H2,1-3H3;1H2/t15-,30?;/m0./s1.
What are the key properties of (5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate?
(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate has a molecular weight of 440.54 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate is sourced from PubChem (CID 142346532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).