1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol

C19H18FN3O2 — CID 123795693

IUPAC1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol
SMILESCn1cc(-c2ccc(CN3c4ccccc4COC3O)c(F)c2)cn1
InChIInChI=1S/C19H18FN3O2/c1-22-10-16(9-21-22)13-6-7-14(17(20)8-13)11-23-18-5-3-2-4-15(18)12-25-19(23)24/h2-10,19,24H,11-12H2,1H3
InChIKeyMCAQCNADCCLLIU-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.04
Rot. Bonds3

About 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol

1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol (PubChem CID 123795693) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol
PubChem CID123795693
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol
SMILESCn1cc(-c2ccc(CN3c4ccccc4COC3O)c(F)c2)cn1
InChIInChI=1S/C19H18FN3O2/c1-22-10-16(9-21-22)13-6-7-14(17(20)8-13)11-23-18-5-3-2-4-15(18)12-25-19(23)24/h2-10,19,24H,11-12H2,1H3
InChIKeyMCAQCNADCCLLIU-UHFFFAOYSA-N
XLogP3.04
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol?
The IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol (CID 123795693) is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol.
What is the SMILES notation for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol?
The canonical SMILES for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol is Cn1cc(-c2ccc(CN3c4ccccc4COC3O)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol?
The InChIKey is MCAQCNADCCLLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-22-10-16(9-21-22)13-6-7-14(17(20)8-13)11-23-18-5-3-2-4-15(18)12-25-19(23)24/h2-10,19,24H,11-12H2,1H3.
What are the key properties of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol?
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol has a molecular weight of 339.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dihydro-3,1-benzoxazin-2-ol is sourced from PubChem (CID 123795693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).