7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one

C22H23FN6O3 — CID 134497430

IUPAC7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one
SMILESCc1nn(C)c(C)c1Cn1c(=O)oc2c(F)cc(-c3cnc(N4CCOCC4)nc3)cc21
InChIInChI=1S/C22H23FN6O3/c1-13-17(14(2)27(3)26-13)12-29-19-9-15(8-18(23)20(19)32-22(29)30)16-10-24-21(25-11-16)28-4-6-31-7-5-28/h8-11H,4-7,12H2,1-3H3
InChIKeyVMYRTOBFJJNGDR-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.43
Rot. Bonds4

About 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one

7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 134497430) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID134497430
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one
SMILESCc1nn(C)c(C)c1Cn1c(=O)oc2c(F)cc(-c3cnc(N4CCOCC4)nc3)cc21
InChIInChI=1S/C22H23FN6O3/c1-13-17(14(2)27(3)26-13)12-29-19-9-15(8-18(23)20(19)32-22(29)30)16-10-24-21(25-11-16)28-4-6-31-7-5-28/h8-11H,4-7,12H2,1-3H3
InChIKeyVMYRTOBFJJNGDR-UHFFFAOYSA-N
XLogP2.43
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one (CID 134497430) is 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one is Cc1nn(C)c(C)c1Cn1c(=O)oc2c(F)cc(-c3cnc(N4CCOCC4)nc3)cc21.
What is the InChIKey of 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is VMYRTOBFJJNGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-13-17(14(2)27(3)26-13)12-29-19-9-15(8-18(23)20(19)32-22(29)30)16-10-24-21(25-11-16)28-4-6-31-7-5-28/h8-11H,4-7,12H2,1-3H3.
What are the key properties of 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one?
7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 438.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 134497430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).