8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one

C16H19F3N4O — CID 169154688

IUPAC8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one
SMILESC[C@@H](N)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C16H19F3N4O/c1-9(20)11-7-10(17)8-12-13(11)21-15(22(2)14(12)24)23-5-3-16(18,19)4-6-23/h7-9H,3-6,20H2,1-2H3/t9-/m1/s1
InChIKeyVKPAWFSTDRZMAR-SECBINFHSA-N
MW340.35 g/mol
LogP2.33
Rot. Bonds2

About 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one

8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one (PubChem CID 169154688) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one
PubChem CID169154688
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one
SMILESC[C@@H](N)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C16H19F3N4O/c1-9(20)11-7-10(17)8-12-13(11)21-15(22(2)14(12)24)23-5-3-16(18,19)4-6-23/h7-9H,3-6,20H2,1-2H3/t9-/m1/s1
InChIKeyVKPAWFSTDRZMAR-SECBINFHSA-N
XLogP2.33
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one?
The IUPAC name of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one (CID 169154688) is 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one is C[C@@H](N)c1cc(F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one?
The InChIKey is VKPAWFSTDRZMAR-SECBINFHSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-9(20)11-7-10(17)8-12-13(11)21-15(22(2)14(12)24)23-5-3-16(18,19)4-6-23/h7-9H,3-6,20H2,1-2H3/t9-/m1/s1.
What are the key properties of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one?
8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one has a molecular weight of 340.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methylquinazolin-4-one is sourced from PubChem (CID 169154688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).