4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide

C27H27FN4O4S — CID 134249202

IUPAC4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)c(F)c1
InChIInChI=1S/C27H27FN4O4S/c1-37(34,35)21-7-6-18(22(28)13-21)14-30-27(33)19-10-25-26(29-15-19)32(8-9-36-25)20-11-23(16-2-3-16)31-24(12-20)17-4-5-17/h6-7,10-13,15-17H,2-5,8-9,14H2,1H3,(H,30,33)
InChIKeyTUAUIVBEJRDHCK-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.23
Rot. Bonds7

About 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide

4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide (PubChem CID 134249202) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide.

Molecular Properties

Compound Name4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide
PubChem CID134249202
Molecular FormulaC27H27FN4O4S
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)c(F)c1
InChIInChI=1S/C27H27FN4O4S/c1-37(34,35)21-7-6-18(22(28)13-21)14-30-27(33)19-10-25-26(29-15-19)32(8-9-36-25)20-11-23(16-2-3-16)31-24(12-20)17-4-5-17/h6-7,10-13,15-17H,2-5,8-9,14H2,1H3,(H,30,33)
InChIKeyTUAUIVBEJRDHCK-UHFFFAOYSA-N
XLogP4.23
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide?
The IUPAC name of 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide (CID 134249202) is 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide.
What is the SMILES notation for 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide?
The canonical SMILES for 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)OCCN3c2cc(C3CC3)nc(C3CC3)c2)c(F)c1.
What is the InChIKey of 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide?
The InChIKey is TUAUIVBEJRDHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-37(34,35)21-7-6-18(22(28)13-21)14-30-27(33)19-10-25-26(29-15-19)32(8-9-36-25)20-11-23(16-2-3-16)31-24(12-20)17-4-5-17/h6-7,10-13,15-17H,2-5,8-9,14H2,1H3,(H,30,33).
What are the key properties of 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide?
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide is sourced from PubChem (CID 134249202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).