3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one

C30H33FN3O4+ — CID 143174782

IUPAC3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one
SMILESCC[NH+]1CCCC(Cn2c(-c3ccc(OCCO)cc3F)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1
InChIInChI=1S/C30H32FN3O4/c1-2-33-13-3-4-20(18-33)19-34-29(25-11-10-24(17-27(25)31)38-15-14-35)32-28-12-7-22(16-26(28)30(34)37)21-5-8-23(36)9-6-21/h5-12,16-17,20,35-36H,2-4,13-15,18-19H2,1H3/p+1
InChIKeyDCCCCEQKPOWTJQ-UHFFFAOYSA-O
MW518.61 g/mol
LogP3.26
Rot. Bonds8

About 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one

3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one (PubChem CID 143174782) has the molecular formula C30H33FN3O4+ and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one
PubChem CID143174782
Molecular FormulaC30H33FN3O4+
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one
SMILESCC[NH+]1CCCC(Cn2c(-c3ccc(OCCO)cc3F)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1
InChIInChI=1S/C30H32FN3O4/c1-2-33-13-3-4-20(18-33)19-34-29(25-11-10-24(17-27(25)31)38-15-14-35)32-28-12-7-22(16-26(28)30(34)37)21-5-8-23(36)9-6-21/h5-12,16-17,20,35-36H,2-4,13-15,18-19H2,1H3/p+1
InChIKeyDCCCCEQKPOWTJQ-UHFFFAOYSA-O
XLogP3.26
TPSA89.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one (CID 143174782) is 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one is CC[NH+]1CCCC(Cn2c(-c3ccc(OCCO)cc3F)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1.
What is the InChIKey of 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one?
The InChIKey is DCCCCEQKPOWTJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32FN3O4/c1-2-33-13-3-4-20(18-33)19-34-29(25-11-10-24(17-27(25)31)38-15-14-35)32-28-12-7-22(16-26(28)30(34)37)21-5-8-23(36)9-6-21/h5-12,16-17,20,35-36H,2-4,13-15,18-19H2,1H3/p+1.
What are the key properties of 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one?
3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one has a molecular weight of 518.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-1-ium-3-yl)methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-hydroxyphenyl)quinazolin-4-one is sourced from PubChem (CID 143174782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).