6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide

C22H29FN4O3S — CID 130229111

IUPAC6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide
SMILESCOC1NC2=C(CC=C(C)N=C2)CC1NS(=O)(=O)c1ccc(C2(F)CCCCC2)nc1
InChIInChI=1S/C22H29FN4O3S/c1-15-6-7-16-12-18(21(30-2)26-19(16)14-24-15)27-31(28,29)17-8-9-20(25-13-17)22(23)10-4-3-5-11-22/h6,8-9,13-14,18,21,26-27H,3-5,7,10-12H2,1-2H3
InChIKeyXGKBBAOMSHOOEI-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.46
Rot. Bonds5

About 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide

6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide (PubChem CID 130229111) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide
PubChem CID130229111
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide
SMILESCOC1NC2=C(CC=C(C)N=C2)CC1NS(=O)(=O)c1ccc(C2(F)CCCCC2)nc1
InChIInChI=1S/C22H29FN4O3S/c1-15-6-7-16-12-18(21(30-2)26-19(16)14-24-15)27-31(28,29)17-8-9-20(25-13-17)22(23)10-4-3-5-11-22/h6,8-9,13-14,18,21,26-27H,3-5,7,10-12H2,1-2H3
InChIKeyXGKBBAOMSHOOEI-UHFFFAOYSA-N
XLogP3.46
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide (CID 130229111) is 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide is COC1NC2=C(CC=C(C)N=C2)CC1NS(=O)(=O)c1ccc(C2(F)CCCCC2)nc1.
What is the InChIKey of 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide?
The InChIKey is XGKBBAOMSHOOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-15-6-7-16-12-18(21(30-2)26-19(16)14-24-15)27-31(28,29)17-8-9-20(25-13-17)22(23)10-4-3-5-11-22/h6,8-9,13-14,18,21,26-27H,3-5,7,10-12H2,1-2H3.
What are the key properties of 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide?
6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide has a molecular weight of 448.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluorocyclohexyl)-N-(2-methoxy-7-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-c]azepin-3-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 130229111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).