3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one

C24H28FN3O3 — CID 146079219

IUPAC3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
SMILESCOc1cc(CN2CCC(Cn3c(C)nc4cc(F)ccc4c3=O)CC2)cc(OC)c1
InChIInChI=1S/C24H28FN3O3/c1-16-26-23-12-19(25)4-5-22(23)24(29)28(16)15-17-6-8-27(9-7-17)14-18-10-20(30-2)13-21(11-18)31-3/h4-5,10-13,17H,6-9,14-15H2,1-3H3
InChIKeyOVMNNGGXHHQEEQ-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.77
Rot. Bonds6

About 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one

3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one (PubChem CID 146079219) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
PubChem CID146079219
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
SMILESCOc1cc(CN2CCC(Cn3c(C)nc4cc(F)ccc4c3=O)CC2)cc(OC)c1
InChIInChI=1S/C24H28FN3O3/c1-16-26-23-12-19(25)4-5-22(23)24(29)28(16)15-17-6-8-27(9-7-17)14-18-10-20(30-2)13-21(11-18)31-3/h4-5,10-13,17H,6-9,14-15H2,1-3H3
InChIKeyOVMNNGGXHHQEEQ-UHFFFAOYSA-N
XLogP3.77
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
The IUPAC name of 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one (CID 146079219) is 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one is COc1cc(CN2CCC(Cn3c(C)nc4cc(F)ccc4c3=O)CC2)cc(OC)c1.
What is the InChIKey of 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
The InChIKey is OVMNNGGXHHQEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-16-26-23-12-19(25)4-5-22(23)24(29)28(16)15-17-6-8-27(9-7-17)14-18-10-20(30-2)13-21(11-18)31-3/h4-5,10-13,17H,6-9,14-15H2,1-3H3.
What are the key properties of 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one has a molecular weight of 425.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one is sourced from PubChem (CID 146079219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).