(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

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

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Related Compounds

(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11624297
6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 91461591
(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone
CID 110639332
(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 110639185
(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 159894981
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 110639282
3,5-bis(triazol-1-yl)pyridine
CID 164853015
5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one
CID 110742359
(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 82299169
(2-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 63109754
[(4S)-3,4-dihydro-2H-chromen-4-yl]-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 97053753

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).