3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one

C31H32FN3O2 — CID 143175175

IUPAC3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-c1nc2ccc(-c3cccc(F)c3)cc2c(=O)n1CC1CCCN(CC2CC2)C1
InChIInChI=1S/C31H32FN3O2/c1-37-29-10-3-2-9-26(29)30-33-28-14-13-24(23-7-4-8-25(32)16-23)17-27(28)31(36)35(30)20-22-6-5-15-34(19-22)18-21-11-12-21/h2-4,7-10,13-14,16-17,21-22H,5-6,11-12,15,18-20H2,1H3
InChIKeyOZPJFOGWZNBZHB-UHFFFAOYSA-N
MW497.61 g/mol
LogP6.00
Rot. Bonds7

About 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one

3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 143175175) has the molecular formula C31H32FN3O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
PubChem CID143175175
Molecular FormulaC31H32FN3O2
Molecular Weight497.61 g/mol
Exact Mass497.25
IUPAC Name3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-c1nc2ccc(-c3cccc(F)c3)cc2c(=O)n1CC1CCCN(CC2CC2)C1
InChIInChI=1S/C31H32FN3O2/c1-37-29-10-3-2-9-26(29)30-33-28-14-13-24(23-7-4-8-25(32)16-23)17-27(28)31(36)35(30)20-22-6-5-15-34(19-22)18-21-11-12-21/h2-4,7-10,13-14,16-17,21-22H,5-6,11-12,15,18-20H2,1H3
InChIKeyOZPJFOGWZNBZHB-UHFFFAOYSA-N
XLogP6.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one (CID 143175175) is 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one is COc1ccccc1-c1nc2ccc(-c3cccc(F)c3)cc2c(=O)n1CC1CCCN(CC2CC2)C1.
What is the InChIKey of 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is OZPJFOGWZNBZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O2/c1-37-29-10-3-2-9-26(29)30-33-28-14-13-24(23-7-4-8-25(32)16-23)17-27(28)31(36)35(30)20-22-6-5-15-34(19-22)18-21-11-12-21/h2-4,7-10,13-14,16-17,21-22H,5-6,11-12,15,18-20H2,1H3.
What are the key properties of 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one?
3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 497.61 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 143175175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).