(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone

C16H12FN5O2 — CID 138993221

IUPAC(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(-n2ccnn2)c1)N1CCOc2ccc(F)cc21
InChIInChI=1S/C16H12FN5O2/c17-12-1-2-15-14(8-12)21(5-6-24-15)16(23)11-7-13(10-18-9-11)22-4-3-19-20-22/h1-4,7-10H,5-6H2
InChIKeyYXAQARSEQQBMKY-UHFFFAOYSA-N
MW325.30 g/mol
LogP1.84
Rot. Bonds2

About (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone

(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone (PubChem CID 138993221) has the molecular formula C16H12FN5O2 and a molecular weight of 325.30 g/mol. Its IUPAC name is (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone
PubChem CID138993221
Molecular FormulaC16H12FN5O2
Molecular Weight325.30 g/mol
Exact Mass325.10
IUPAC Name(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(-n2ccnn2)c1)N1CCOc2ccc(F)cc21
InChIInChI=1S/C16H12FN5O2/c17-12-1-2-15-14(8-12)21(5-6-24-15)16(23)11-7-13(10-18-9-11)22-4-3-19-20-22/h1-4,7-10H,5-6H2
InChIKeyYXAQARSEQQBMKY-UHFFFAOYSA-N
XLogP1.84
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone?
The IUPAC name of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone (CID 138993221) is (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone?
The canonical SMILES for (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone is O=C(c1cncc(-n2ccnn2)c1)N1CCOc2ccc(F)cc21.
What is the InChIKey of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone?
The InChIKey is YXAQARSEQQBMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O2/c17-12-1-2-15-14(8-12)21(5-6-24-15)16(23)11-7-13(10-18-9-11)22-4-3-19-20-22/h1-4,7-10H,5-6H2.
What are the key properties of (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone?
(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone has a molecular weight of 325.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[5-(triazol-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 138993221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).