8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C25H22F2N4O — CID 147467845

IUPAC8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5cnccc5c4)ncc3F)cc21
InChIInChI=1S/C25H22F2N4O/c1-15(2)31-7-8-32-25-20(26)11-19(12-22(25)31)24-21(27)14-29-23(30-24)10-16-3-4-18-13-28-6-5-17(18)9-16/h3-6,9,11-15H,7-8,10H2,1-2H3
InChIKeyFBEFZZBYKBNTFJ-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.17
Rot. Bonds4

About 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 147467845) has the molecular formula C25H22F2N4O and a molecular weight of 432.47 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID147467845
Molecular FormulaC25H22F2N4O
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5cnccc5c4)ncc3F)cc21
InChIInChI=1S/C25H22F2N4O/c1-15(2)31-7-8-32-25-20(26)11-19(12-22(25)31)24-21(27)14-29-23(30-24)10-16-3-4-18-13-28-6-5-17(18)9-16/h3-6,9,11-15H,7-8,10H2,1-2H3
InChIKeyFBEFZZBYKBNTFJ-UHFFFAOYSA-N
XLogP5.17
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 147467845) is 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5cnccc5c4)ncc3F)cc21.
What is the InChIKey of 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FBEFZZBYKBNTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O/c1-15(2)31-7-8-32-25-20(26)11-19(12-22(25)31)24-21(27)14-29-23(30-24)10-16-3-4-18-13-28-6-5-17(18)9-16/h3-6,9,11-15H,7-8,10H2,1-2H3.
What are the key properties of 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 432.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[5-fluoro-2-(isoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 147467845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).