6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide

C21H18ClFN4O2 — CID 53234106

IUPAC6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cncc(F)c2)c2nc(-c3cccc(Cl)c3)ccc2O1
InChIInChI=1S/C21H18ClFN4O2/c1-21(2)12-27(20(28)25-16-9-15(23)10-24-11-16)19-18(29-21)7-6-17(26-19)13-4-3-5-14(22)8-13/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyYDBHSYLOBDDGAF-UHFFFAOYSA-N
MW412.85 g/mol
LogP5.15
Rot. Bonds2

About 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide

6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide (PubChem CID 53234106) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound Name6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide
PubChem CID53234106
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cncc(F)c2)c2nc(-c3cccc(Cl)c3)ccc2O1
InChIInChI=1S/C21H18ClFN4O2/c1-21(2)12-27(20(28)25-16-9-15(23)10-24-11-16)19-18(29-21)7-6-17(26-19)13-4-3-5-14(22)8-13/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyYDBHSYLOBDDGAF-UHFFFAOYSA-N
XLogP5.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.85
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide?
The IUPAC name of 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide (CID 53234106) is 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide?
The canonical SMILES for 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide is CC1(C)CN(C(=O)Nc2cncc(F)c2)c2nc(-c3cccc(Cl)c3)ccc2O1.
What is the InChIKey of 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide?
The InChIKey is YDBHSYLOBDDGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-21(2)12-27(20(28)25-16-9-15(23)10-24-11-16)19-18(29-21)7-6-17(26-19)13-4-3-5-14(22)8-13/h3-11H,12H2,1-2H3,(H,25,28).
What are the key properties of 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide?
6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide has a molecular weight of 412.85 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-2,2-dimethyl-3H-pyrido[3,2-b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 53234106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).