4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one

C19H16F2N4O3 — CID 45380312

IUPAC4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N4O3/c20-13-5-6-14(15(21)7-13)19(27,9-24-12-22-11-23-24)10-25-16-3-1-2-4-17(16)28-8-18(25)26/h1-7,11-12,27H,8-10H2
InChIKeyMNDCFLGFUSRROG-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.87
Rot. Bonds5

About 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one

4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one (PubChem CID 45380312) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one
PubChem CID45380312
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N4O3/c20-13-5-6-14(15(21)7-13)19(27,9-24-12-22-11-23-24)10-25-16-3-1-2-4-17(16)28-8-18(25)26/h1-7,11-12,27H,8-10H2
InChIKeyMNDCFLGFUSRROG-UHFFFAOYSA-N
XLogP1.87
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one (CID 45380312) is 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The InChIKey is MNDCFLGFUSRROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c20-13-5-6-14(15(21)7-13)19(27,9-24-12-22-11-23-24)10-25-16-3-1-2-4-17(16)28-8-18(25)26/h1-7,11-12,27H,8-10H2.
What are the key properties of 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one?
4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one has a molecular weight of 386.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 45380312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).