6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide

C23H26F2N4O2S — CID 176694578

IUPAC6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide
SMILESCSc1cc(NC(=O)c2cc3c(cc2N2CCCC(F)(F)CC2)N=CC(C)(C)O3)ccn1
InChIInChI=1S/C23H26F2N4O2S/c1-22(2)14-27-17-13-18(29-9-4-6-23(24,25)7-10-29)16(12-19(17)31-22)21(30)28-15-5-8-26-20(11-15)32-3/h5,8,11-14H,4,6-7,9-10H2,1-3H3,(H,26,28,30)
InChIKeyUZGQZDMEWOKIFR-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.55
Rot. Bonds4

About 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide

6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide (PubChem CID 176694578) has the molecular formula C23H26F2N4O2S and a molecular weight of 460.55 g/mol. Its IUPAC name is 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide
PubChem CID176694578
Molecular FormulaC23H26F2N4O2S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide
SMILESCSc1cc(NC(=O)c2cc3c(cc2N2CCCC(F)(F)CC2)N=CC(C)(C)O3)ccn1
InChIInChI=1S/C23H26F2N4O2S/c1-22(2)14-27-17-13-18(29-9-4-6-23(24,25)7-10-29)16(12-19(17)31-22)21(30)28-15-5-8-26-20(11-15)32-3/h5,8,11-14H,4,6-7,9-10H2,1-3H3,(H,26,28,30)
InChIKeyUZGQZDMEWOKIFR-UHFFFAOYSA-N
XLogP5.55
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide with MolForge

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Related Compounds

5-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyridine-3-carboxamide
CID 176693893
2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane
CID 176694650
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
[4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate
CID 175605921
5-chloro-4,6-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-2-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 176694679
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 167111744
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide;ethane
CID 169124911
5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide
CID 169124115
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyridin-6-yl]-4-iodobenzamide
CID 171484741
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide
CID 170211790

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide (CID 176694578) is 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide is CSc1cc(NC(=O)c2cc3c(cc2N2CCCC(F)(F)CC2)N=CC(C)(C)O3)ccn1.
What is the InChIKey of 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide?
The InChIKey is UZGQZDMEWOKIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2S/c1-22(2)14-27-17-13-18(29-9-4-6-23(24,25)7-10-29)16(12-19(17)31-22)21(30)28-15-5-8-26-20(11-15)32-3/h5,8,11-14H,4,6-7,9-10H2,1-3H3,(H,26,28,30).
What are the key properties of 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide?
6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 176694578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).