8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one

C18H21F2N3O2 — CID 169154629

IUPAC8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one
SMILESCCn1c(N2CCC(F)(F)CC2)nc2c(C(C)=O)cc(C)cc2c1=O
InChIInChI=1S/C18H21F2N3O2/c1-4-23-16(25)14-10-11(2)9-13(12(3)24)15(14)21-17(23)22-7-5-18(19,20)6-8-22/h9-10H,4-8H2,1-3H3
InChIKeyCWQHVSUCDDTFPN-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.16
Rot. Bonds3

About 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one

8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one (PubChem CID 169154629) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one.

Molecular Properties

Compound Name8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one
PubChem CID169154629
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one
SMILESCCn1c(N2CCC(F)(F)CC2)nc2c(C(C)=O)cc(C)cc2c1=O
InChIInChI=1S/C18H21F2N3O2/c1-4-23-16(25)14-10-11(2)9-13(12(3)24)15(14)21-17(23)22-7-5-18(19,20)6-8-22/h9-10H,4-8H2,1-3H3
InChIKeyCWQHVSUCDDTFPN-UHFFFAOYSA-N
XLogP3.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one?
The IUPAC name of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one (CID 169154629) is 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one.
What is the SMILES notation for 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one?
The canonical SMILES for 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one is CCn1c(N2CCC(F)(F)CC2)nc2c(C(C)=O)cc(C)cc2c1=O.
What is the InChIKey of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one?
The InChIKey is CWQHVSUCDDTFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-4-23-16(25)14-10-11(2)9-13(12(3)24)15(14)21-17(23)22-7-5-18(19,20)6-8-22/h9-10H,4-8H2,1-3H3.
What are the key properties of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one?
8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one has a molecular weight of 349.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-ethyl-6-methylquinazolin-4-one is sourced from PubChem (CID 169154629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).