6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one

C15H13FN2O2 — CID 126472418

IUPAC6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(F)cc2N(Cc2ccncc2)C1=O
InChIInChI=1S/C15H13FN2O2/c1-10-15(19)18(9-11-4-6-17-7-5-11)13-8-12(16)2-3-14(13)20-10/h2-8,10H,9H2,1H3
InChIKeyPBQLHSGGIIYLQL-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.53
Rot. Bonds2

About 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one

6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 126472418) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID126472418
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(F)cc2N(Cc2ccncc2)C1=O
InChIInChI=1S/C15H13FN2O2/c1-10-15(19)18(9-11-4-6-17-7-5-11)13-8-12(16)2-3-14(13)20-10/h2-8,10H,9H2,1H3
InChIKeyPBQLHSGGIIYLQL-UHFFFAOYSA-N
XLogP2.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one (CID 126472418) is 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one is CC1Oc2ccc(F)cc2N(Cc2ccncc2)C1=O.
What is the InChIKey of 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is PBQLHSGGIIYLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-10-15(19)18(9-11-4-6-17-7-5-11)13-8-12(16)2-3-14(13)20-10/h2-8,10H,9H2,1H3.
What are the key properties of 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 272.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 126472418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).