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

C23H22FN3O2S — CID 134514275

IUPAC(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
SMILESCCNS(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O2S/c1-4-25-30(29)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/h5-14,25H,4H2,1-3H3/t14-,30?/m0/s1
InChIKeyRPXJUPSIDIMTEU-FHEMDEPNSA-N
MW423.51 g/mol
LogP3.74
Rot. Bonds4

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

(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide (PubChem CID 134514275) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 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-sulfinamide.

Molecular Properties

Compound Name(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
PubChem CID134514275
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
SMILESCCNS(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O2S/c1-4-25-30(29)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/h5-14,25H,4H2,1-3H3/t14-,30?/m0/s1
InChIKeyRPXJUPSIDIMTEU-FHEMDEPNSA-N
XLogP3.74
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
CID 134514136
1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylmethanesulfonamide
CID 139484619
[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
CID 139484632
2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide
CID 139484695
1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide
CID 139484697
(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
CID 139484714
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonimidic acid
CID 139493641
(5S)-N-ethyl-7-(4-fluorocyclohexa-2,4-dien-1-yl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
CID 139493982
7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
CID 146240536
(5S)-7-(2-chloro-4-fluorophenyl)-N-ethyl-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
CID 146252221
7-(2-chloro-4-fluorophenyl)-10-(ethylaminosulfanyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 146252223
7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
CID 146252228

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-sulfinamide?
The IUPAC name of (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide (CID 134514275) is (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide.
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-sulfinamide?
The canonical SMILES for (5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide is CCNS(=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-sulfinamide?
The InChIKey is RPXJUPSIDIMTEU-FHEMDEPNSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-4-25-30(29)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/h5-14,25H,4H2,1-3H3/t14-,30?/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-sulfinamide?
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide has a molecular weight of 423.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-sulfinamide is sourced from PubChem (CID 134514275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).