6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one

C28H26F3N3O3 — CID 143175394

IUPAC6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(F)cc3F)ccc2nc(-c2ccc(OCCO)cc2F)n1CC1CCCNC1
InChIInChI=1S/C28H26F3N3O3/c29-19-4-6-21(24(30)13-19)18-3-8-26-23(12-18)28(36)34(16-17-2-1-9-32-15-17)27(33-26)22-7-5-20(14-25(22)31)37-11-10-35/h3-8,12-14,17,32,35H,1-2,9-11,15-16H2
InChIKeyVYRYGHVRIFCOCG-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.52
Rot. Bonds7

About 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one

6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one (PubChem CID 143175394) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one
PubChem CID143175394
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(F)cc3F)ccc2nc(-c2ccc(OCCO)cc2F)n1CC1CCCNC1
InChIInChI=1S/C28H26F3N3O3/c29-19-4-6-21(24(30)13-19)18-3-8-26-23(12-18)28(36)34(16-17-2-1-9-32-15-17)27(33-26)22-7-5-20(14-25(22)31)37-11-10-35/h3-8,12-14,17,32,35H,1-2,9-11,15-16H2
InChIKeyVYRYGHVRIFCOCG-UHFFFAOYSA-N
XLogP4.52
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one (CID 143175394) is 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one is O=c1c2cc(-c3ccc(F)cc3F)ccc2nc(-c2ccc(OCCO)cc2F)n1CC1CCCNC1.
What is the InChIKey of 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The InChIKey is VYRYGHVRIFCOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-19-4-6-21(24(30)13-19)18-3-8-26-23(12-18)28(36)34(16-17-2-1-9-32-15-17)27(33-26)22-7-5-20(14-25(22)31)37-11-10-35/h3-8,12-14,17,32,35H,1-2,9-11,15-16H2.
What are the key properties of 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one?
6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one has a molecular weight of 509.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-3-(piperidin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 143175394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).