8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C27H23F3N4O — CID 158070520

IUPAC8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(-c5ccncc5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C27H23F3N4O/c1-16(2)34-9-10-35-27-22(29)13-19(14-24(27)34)26-23(30)15-32-25(33-26)12-17-3-4-20(21(28)11-17)18-5-7-31-8-6-18/h3-8,11,13-16H,9-10,12H2,1-2H3
InChIKeyFLTNYVWUUORQLJ-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.82
Rot. Bonds5

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

8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 158070520) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID158070520
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC Name8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(-c5ccncc5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C27H23F3N4O/c1-16(2)34-9-10-35-27-22(29)13-19(14-24(27)34)26-23(30)15-32-25(33-26)12-17-3-4-20(21(28)11-17)18-5-7-31-8-6-18/h3-8,11,13-16H,9-10,12H2,1-2H3
InChIKeyFLTNYVWUUORQLJ-UHFFFAOYSA-N
XLogP5.82
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.82
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-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 158070520) is 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]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-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(-c5ccncc5)c(F)c4)ncc3F)cc21.
What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FLTNYVWUUORQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O/c1-16(2)34-9-10-35-27-22(29)13-19(14-24(27)34)26-23(30)15-32-25(33-26)12-17-3-4-20(21(28)11-17)18-5-7-31-8-6-18/h3-8,11,13-16H,9-10,12H2,1-2H3.
What are the key properties of 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?
8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 476.50 g/mol, XLogP of 5.82, 5 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-[(3-fluoro-4-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 158070520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).