N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide

C14H12FN3O2 — CID 116813259

IUPACN-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1cccc(F)n1)c1cccc2c1OCCN2
InChIInChI=1S/C14H12FN3O2/c15-11-5-2-6-12(17-11)18-14(19)9-3-1-4-10-13(9)20-8-7-16-10/h1-6,16H,7-8H2,(H,17,18,19)
InChIKeyXTLGVZCOXJHSJJ-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.28
Rot. Bonds2

About N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide

N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide (PubChem CID 116813259) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
PubChem CID116813259
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC NameN-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1cccc(F)n1)c1cccc2c1OCCN2
InChIInChI=1S/C14H12FN3O2/c15-11-5-2-6-12(17-11)18-14(19)9-3-1-4-10-13(9)20-8-7-16-10/h1-6,16H,7-8H2,(H,17,18,19)
InChIKeyXTLGVZCOXJHSJJ-UHFFFAOYSA-N
XLogP2.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide (CID 116813259) is N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide is O=C(Nc1cccc(F)n1)c1cccc2c1OCCN2.
What is the InChIKey of N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
The InChIKey is XTLGVZCOXJHSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c15-11-5-2-6-12(17-11)18-14(19)9-3-1-4-10-13(9)20-8-7-16-10/h1-6,16H,7-8H2,(H,17,18,19).
What are the key properties of N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide has a molecular weight of 273.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 116813259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).