3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine

C24H20F2N4O — CID 71548268

IUPAC3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCn1nc(-c2cccnc2)cc1-c1ccc2c(c1)OCC(c1c(F)cccc1F)N2
InChIInChI=1S/C24H20F2N4O/c1-2-30-22(12-20(29-30)16-5-4-10-27-13-16)15-8-9-19-23(11-15)31-14-21(28-19)24-17(25)6-3-7-18(24)26/h3-13,21,28H,2,14H2,1H3
InChIKeyFTJJUDXEIXIMDD-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.46
Rot. Bonds4

About 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine

3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 71548268) has the molecular formula C24H20F2N4O and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID71548268
Molecular FormulaC24H20F2N4O
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCn1nc(-c2cccnc2)cc1-c1ccc2c(c1)OCC(c1c(F)cccc1F)N2
InChIInChI=1S/C24H20F2N4O/c1-2-30-22(12-20(29-30)16-5-4-10-27-13-16)15-8-9-19-23(11-15)31-14-21(28-19)24-17(25)6-3-7-18(24)26/h3-13,21,28H,2,14H2,1H3
InChIKeyFTJJUDXEIXIMDD-UHFFFAOYSA-N
XLogP5.46
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 71548268) is 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine is CCn1nc(-c2cccnc2)cc1-c1ccc2c(c1)OCC(c1c(F)cccc1F)N2.
What is the InChIKey of 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is FTJJUDXEIXIMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O/c1-2-30-22(12-20(29-30)16-5-4-10-27-13-16)15-8-9-19-23(11-15)31-14-21(28-19)24-17(25)6-3-7-18(24)26/h3-13,21,28H,2,14H2,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine?
3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 418.45 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-7-(1-ethyl-3-pyridin-3-ylpyrazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 71548268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).