6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H18F2N4O2 — CID 59281493

IUPAC6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(Cc2cccnc2F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H18F2N4O2/c1-14-22(16-6-9-20-19(11-16)28-21(31)13-32-20)23(15-4-7-18(25)8-5-15)30(29-14)12-17-3-2-10-27-24(17)26/h2-11H,12-13H2,1H3,(H,28,31)
InChIKeyUZYBIHRLQKTSGF-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.58
Rot. Bonds4

About 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281493) has the molecular formula C24H18F2N4O2 and a molecular weight of 432.43 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281493
Molecular FormulaC24H18F2N4O2
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(Cc2cccnc2F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C24H18F2N4O2/c1-14-22(16-6-9-20-19(11-16)28-21(31)13-32-20)23(15-4-7-18(25)8-5-15)30(29-14)12-17-3-2-10-27-24(17)26/h2-11H,12-13H2,1H3,(H,28,31)
InChIKeyUZYBIHRLQKTSGF-UHFFFAOYSA-N
XLogP4.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281493) is 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(Cc2cccnc2F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UZYBIHRLQKTSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O2/c1-14-22(16-6-9-20-19(11-16)28-21(31)13-32-20)23(15-4-7-18(25)8-5-15)30(29-14)12-17-3-2-10-27-24(17)26/h2-11H,12-13H2,1H3,(H,28,31).
What are the key properties of 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 432.43 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).