3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one

C33H35F2N3O3 — CID 143175272

IUPAC3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(F)cc3)ccc2nc(-c2ccc(OCCO)cc2F)n1CC1CCCN(CC2CCC2)C1
InChIInChI=1S/C33H35F2N3O3/c34-26-9-6-24(7-10-26)25-8-13-31-29(17-25)33(40)38(21-23-5-2-14-37(20-23)19-22-3-1-4-22)32(36-31)28-12-11-27(18-30(28)35)41-16-15-39/h6-13,17-18,22-23,39H,1-5,14-16,19-21H2
InChIKeyWQICHYVLTUYSOA-UHFFFAOYSA-N
MW559.66 g/mol
LogP5.89
Rot. Bonds9

About 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one

3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one (PubChem CID 143175272) has the molecular formula C33H35F2N3O3 and a molecular weight of 559.66 g/mol. Its IUPAC name is 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one
PubChem CID143175272
Molecular FormulaC33H35F2N3O3
Molecular Weight559.66 g/mol
Exact Mass559.26
IUPAC Name3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(F)cc3)ccc2nc(-c2ccc(OCCO)cc2F)n1CC1CCCN(CC2CCC2)C1
InChIInChI=1S/C33H35F2N3O3/c34-26-9-6-24(7-10-26)25-8-13-31-29(17-25)33(40)38(21-23-5-2-14-37(20-23)19-22-3-1-4-22)32(36-31)28-12-11-27(18-30(28)35)41-16-15-39/h6-13,17-18,22-23,39H,1-5,14-16,19-21H2
InChIKeyWQICHYVLTUYSOA-UHFFFAOYSA-N
XLogP5.89
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one?
The IUPAC name of 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one (CID 143175272) is 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one?
The canonical SMILES for 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one is O=c1c2cc(-c3ccc(F)cc3)ccc2nc(-c2ccc(OCCO)cc2F)n1CC1CCCN(CC2CCC2)C1.
What is the InChIKey of 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one?
The InChIKey is WQICHYVLTUYSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O3/c34-26-9-6-24(7-10-26)25-8-13-31-29(17-25)33(40)38(21-23-5-2-14-37(20-23)19-22-3-1-4-22)32(36-31)28-12-11-27(18-30(28)35)41-16-15-39/h6-13,17-18,22-23,39H,1-5,14-16,19-21H2.
What are the key properties of 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one?
3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one has a molecular weight of 559.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one is sourced from PubChem (CID 143175272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).