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

C17H22F2N4O — CID 169154949

IUPAC8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C17H22F2N4O/c1-10-8-12(11(2)20)14-13(9-10)15(24)22(3)16(21-14)23-6-4-17(18,19)5-7-23/h8-9,11H,4-7,20H2,1-3H3/t11-/m1/s1
InChIKeyUUZZAKOAMOPWKI-LLVKDONJSA-N
MW336.39 g/mol
LogP2.50
Rot. Bonds2

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

8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one (PubChem CID 169154949) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one
PubChem CID169154949
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C17H22F2N4O/c1-10-8-12(11(2)20)14-13(9-10)15(24)22(3)16(21-14)23-6-4-17(18,19)5-7-23/h8-9,11H,4-7,20H2,1-3H3/t11-/m1/s1
InChIKeyUUZZAKOAMOPWKI-LLVKDONJSA-N
XLogP2.50
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.50
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)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one (CID 169154949) is 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one is Cc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one?
The InChIKey is UUZZAKOAMOPWKI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22F2N4O/c1-10-8-12(11(2)20)14-13(9-10)15(24)22(3)16(21-14)23-6-4-17(18,19)5-7-23/h8-9,11H,4-7,20H2,1-3H3/t11-/m1/s1.
What are the key properties of 8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one?
8-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylquinazolin-4-one has a molecular weight of 336.39 g/mol, XLogP of 2.50, 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)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 169154949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).