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

C22H19ClFN3O2S — CID 146252228

IUPAC7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
SMILESCCNS(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClFN3O2S/c1-3-26-30(29)15-5-7-16-18(10-15)19-12-27(2)21(28)8-13(19)11-25-22(16)17-6-4-14(24)9-20(17)23/h4-10,12,26H,3,11H2,1-2H3
InChIKeyQGXBJXRVSSEMEX-UHFFFAOYSA-N
MW443.93 g/mol
LogP3.83
Rot. Bonds4

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

7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide (PubChem CID 146252228) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide.

Molecular Properties

Compound Name7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
PubChem CID146252228
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC Name7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
SMILESCCNS(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClFN3O2S/c1-3-26-30(29)15-5-7-16-18(10-15)19-12-27(2)21(28)8-13(19)11-25-22(16)17-6-4-14(24)9-20(17)23/h4-10,12,26H,3,11H2,1-2H3
InChIKeyQGXBJXRVSSEMEX-UHFFFAOYSA-N
XLogP3.83
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide?
The IUPAC name of 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide (CID 146252228) is 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide.
What is the SMILES notation for 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide?
The canonical SMILES for 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide is CCNS(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1Cl.
What is the InChIKey of 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide?
The InChIKey is QGXBJXRVSSEMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S/c1-3-26-30(29)15-5-7-16-18(10-15)19-12-27(2)21(28)8-13(19)11-25-22(16)17-6-4-14(24)9-20(17)23/h4-10,12,26H,3,11H2,1-2H3.
What are the key properties of 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide?
7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide has a molecular weight of 443.93 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluorophenyl)-N-ethyl-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide is sourced from PubChem (CID 146252228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).