3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one

C23H23FN4O3 — CID 58486076

IUPAC3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4c(F)cccc43)c2)nc1
InChIInChI=1S/C23H23FN4O3/c1-27(2)10-5-11-30-18-13-25-22(26-14-18)17-7-3-6-16(12-17)15-28-20-9-4-8-19(24)21(20)31-23(28)29/h3-4,6-9,12-14H,5,10-11,15H2,1-2H3
InChIKeyKLQHAZJGBSKWFG-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.57
Rot. Bonds8

About 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one (PubChem CID 58486076) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one
PubChem CID58486076
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4c(F)cccc43)c2)nc1
InChIInChI=1S/C23H23FN4O3/c1-27(2)10-5-11-30-18-13-25-22(26-14-18)17-7-3-6-16(12-17)15-28-20-9-4-8-19(24)21(20)31-23(28)29/h3-4,6-9,12-14H,5,10-11,15H2,1-2H3
InChIKeyKLQHAZJGBSKWFG-UHFFFAOYSA-N
XLogP3.57
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one (CID 58486076) is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4c(F)cccc43)c2)nc1.
What is the InChIKey of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one?
The InChIKey is KLQHAZJGBSKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-27(2)10-5-11-30-18-13-25-22(26-14-18)17-7-3-6-16(12-17)15-28-20-9-4-8-19(24)21(20)31-23(28)29/h3-4,6-9,12-14H,5,10-11,15H2,1-2H3.
What are the key properties of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one?
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one has a molecular weight of 422.46 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-7-fluoro-1,3-benzoxazol-2-one is sourced from PubChem (CID 58486076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).