(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

C23H24FN3O2S — CID 139493982

IUPAC(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
SMILESCCNS(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2C1C=CC(F)=CC1
InChIInChI=1S/C23H24FN3O2S/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/h5,7-15,25H,4,6H2,1-3H3/t14-,15?,30?/m0/s1
InChIKeyJNNOPXRRNJRDFE-HGXSBKRYSA-N
MW425.53 g/mol
LogP3.98
Rot. Bonds4

About (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

(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 (PubChem CID 139493982) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139493982
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name(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
SMILESCCNS(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2C1C=CC(F)=CC1
InChIInChI=1S/C23H24FN3O2S/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/h5,7-15,25H,4,6H2,1-3H3/t14-,15?,30?/m0/s1
InChIKeyJNNOPXRRNJRDFE-HGXSBKRYSA-N
XLogP3.98
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNS(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2C1C=CC(F)=CC1.
What is the InChIKey of (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?
The InChIKey is JNNOPXRRNJRDFE-HGXSBKRYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/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/h5,7-15,25H,4,6H2,1-3H3/t14-,15?,30?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.53 g/mol, XLogP of 3.98, 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-fluorocyclohexa-2,4-dien-1-yl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide is sourced from PubChem (CID 139493982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).