(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid

C23H22FN3O3S — CID 139493641

IUPAC(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid
SMILESCCN=S(=O)(O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3S/c1-4-25-31(29,30)17-9-10-18-20(11-17)21-13-27(3)22(28)12-19(21)14(2)26-23(18)15-5-7-16(24)8-6-15/h5-14H,4H2,1-3H3,(H,25,29,30)/t14-/m0/s1
InChIKeyDJGAXSVHOFGAKO-AWEZNQCLSA-N
MW439.51 g/mol
LogP4.42
Rot. Bonds3

About (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid

(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid (PubChem CID 139493641) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid.

Molecular Properties

Compound Name(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid
PubChem CID139493641
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid
SMILESCCN=S(=O)(O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3S/c1-4-25-31(29,30)17-9-10-18-20(11-17)21-13-27(3)22(28)12-19(21)14(2)26-23(18)15-5-7-16(24)8-6-15/h5-14H,4H2,1-3H3,(H,25,29,30)/t14-/m0/s1
InChIKeyDJGAXSVHOFGAKO-AWEZNQCLSA-N
XLogP4.42
TPSA84.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid?
The IUPAC name of (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid (CID 139493641) is (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid.
What is the SMILES notation for (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid?
The canonical SMILES for (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid is CCN=S(=O)(O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid?
The InChIKey is DJGAXSVHOFGAKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-4-25-31(29,30)17-9-10-18-20(11-17)21-13-27(3)22(28)12-19(21)14(2)26-23(18)15-5-7-16(24)8-6-15/h5-14H,4H2,1-3H3,(H,25,29,30)/t14-/m0/s1.
What are the key properties of (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid?
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid has a molecular weight of 439.51 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid is sourced from PubChem (CID 139493641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).