2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde

C16H16FN3O3 — CID 174623360

IUPAC2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde
SMILESCc1nc2c(F)cccc2c(=O)n1C1CCC(C(=O)C=O)NC1
InChIInChI=1S/C16H16FN3O3/c1-9-19-15-11(3-2-4-12(15)17)16(23)20(9)10-5-6-13(18-7-10)14(22)8-21/h2-4,8,10,13,18H,5-7H2,1H3
InChIKeyCYPMCCWFRWGXQN-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.91
Rot. Bonds3

About 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde

2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde (PubChem CID 174623360) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde
PubChem CID174623360
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde
SMILESCc1nc2c(F)cccc2c(=O)n1C1CCC(C(=O)C=O)NC1
InChIInChI=1S/C16H16FN3O3/c1-9-19-15-11(3-2-4-12(15)17)16(23)20(9)10-5-6-13(18-7-10)14(22)8-21/h2-4,8,10,13,18H,5-7H2,1H3
InChIKeyCYPMCCWFRWGXQN-UHFFFAOYSA-N
XLogP0.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde (CID 174623360) is 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde is Cc1nc2c(F)cccc2c(=O)n1C1CCC(C(=O)C=O)NC1.
What is the InChIKey of 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is CYPMCCWFRWGXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-9-19-15-11(3-2-4-12(15)17)16(23)20(9)10-5-6-13(18-7-10)14(22)8-21/h2-4,8,10,13,18H,5-7H2,1H3.
What are the key properties of 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 317.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(8-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174623360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).