8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C25H26F2N4O — CID 148512144

IUPAC8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5c(c4)CNCC5)ncc3F)cc21
InChIInChI=1S/C25H26F2N4O/c1-15(2)31-7-8-32-25-20(26)11-18(12-22(25)31)24-21(27)14-29-23(30-24)10-16-3-4-17-5-6-28-13-19(17)9-16/h3-4,9,11-12,14-15,28H,5-8,10,13H2,1-2H3
InChIKeyMMSFIFAHUPOMEH-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.27
Rot. Bonds4

About 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 148512144) has the molecular formula C25H26F2N4O and a molecular weight of 436.51 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID148512144
Molecular FormulaC25H26F2N4O
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5c(c4)CNCC5)ncc3F)cc21
InChIInChI=1S/C25H26F2N4O/c1-15(2)31-7-8-32-25-20(26)11-18(12-22(25)31)24-21(27)14-29-23(30-24)10-16-3-4-17-5-6-28-13-19(17)9-16/h3-4,9,11-12,14-15,28H,5-8,10,13H2,1-2H3
InChIKeyMMSFIFAHUPOMEH-UHFFFAOYSA-N
XLogP4.27
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine with MolForge

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Related Compounds

8-fluoro-6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 146761817
2,2,8-trifluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-3H-1,4-benzoxazine
CID 153174011
8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzofuran-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167542256
8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 157466618
8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167654305
8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 158067299
8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 159606833
8-fluoro-6-[5-fluoro-2-[[2-(4-methylpiperazin-1-yl)-3H-benzimidazol-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167560783
4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N-piperidin-4-ylbenzenesulfonamide
CID 159817131
8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167613256
8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-3H-indol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 167664090
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 139390064

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 148512144) is 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-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-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5c(c4)CNCC5)ncc3F)cc21.
What is the InChIKey of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is MMSFIFAHUPOMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O/c1-15(2)31-7-8-32-25-20(26)11-18(12-22(25)31)24-21(27)14-29-23(30-24)10-16-3-4-17-5-6-28-13-19(17)9-16/h3-4,9,11-12,14-15,28H,5-8,10,13H2,1-2H3.
What are the key properties of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 436.51 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 148512144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).