2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one

C31H33F2N3O4 — CID 23631473

IUPAC2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCC(C)N1CCCC(Cn2c(-c3ccc(OCCO)cc3F)nc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1
InChIInChI=1S/C31H33F2N3O4/c1-20(2)35-13-3-4-21(18-35)19-36-30(26-11-9-24(17-28(26)33)39-15-14-37)34-29-12-10-25(16-27(29)31(36)38)40-23-7-5-22(32)6-8-23/h5-12,16-17,20-21,37H,3-4,13-15,18-19H2,1-2H3
InChIKeyRAEJKTOPJXEBES-UHFFFAOYSA-N
MW549.62 g/mol
LogP5.63
Rot. Bonds9

About 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one

2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (PubChem CID 23631473) has the molecular formula C31H33F2N3O4 and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
PubChem CID23631473
Molecular FormulaC31H33F2N3O4
Molecular Weight549.62 g/mol
Exact Mass549.24
IUPAC Name2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCC(C)N1CCCC(Cn2c(-c3ccc(OCCO)cc3F)nc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1
InChIInChI=1S/C31H33F2N3O4/c1-20(2)35-13-3-4-21(18-35)19-36-30(26-11-9-24(17-28(26)33)39-15-14-37)34-29-12-10-25(16-27(29)31(36)38)40-23-7-5-22(32)6-8-23/h5-12,16-17,20-21,37H,3-4,13-15,18-19H2,1-2H3
InChIKeyRAEJKTOPJXEBES-UHFFFAOYSA-N
XLogP5.63
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one (CID 23631473) is 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is CC(C)N1CCCC(Cn2c(-c3ccc(OCCO)cc3F)nc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1.
What is the InChIKey of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The InChIKey is RAEJKTOPJXEBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O4/c1-20(2)35-13-3-4-21(18-35)19-36-30(26-11-9-24(17-28(26)33)39-15-14-37)34-29-12-10-25(16-27(29)31(36)38)40-23-7-5-22(32)6-8-23/h5-12,16-17,20-21,37H,3-4,13-15,18-19H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one?
2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one has a molecular weight of 549.62 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenoxy)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 23631473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).