3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

C20H30F2N4O3 — CID 126944149

IUPAC3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(F)F)cc3=O)CC2)C1
InChIInChI=1S/C20H30F2N4O3/c1-15(27)25-7-3-2-6-20(29,13-25)12-24-8-4-16(5-9-24)11-26-14-23-17(19(21)22)10-18(26)28/h10,14,16,19,29H,2-9,11-13H2,1H3
InChIKeyYESPHIKGXNXNCS-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.66
Rot. Bonds5

About 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one

3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126944149) has the molecular formula C20H30F2N4O3 and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126944149
Molecular FormulaC20H30F2N4O3
Molecular Weight412.48 g/mol
Exact Mass412.23
IUPAC Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(F)F)cc3=O)CC2)C1
InChIInChI=1S/C20H30F2N4O3/c1-15(27)25-7-3-2-6-20(29,13-25)12-24-8-4-16(5-9-24)11-26-14-23-17(19(21)22)10-18(26)28/h10,14,16,19,29H,2-9,11-13H2,1H3
InChIKeyYESPHIKGXNXNCS-UHFFFAOYSA-N
XLogP1.66
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126944149) is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is CC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(F)F)cc3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is YESPHIKGXNXNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O3/c1-15(27)25-7-3-2-6-20(29,13-25)12-24-8-4-16(5-9-24)11-26-14-23-17(19(21)22)10-18(26)28/h10,14,16,19,29H,2-9,11-13H2,1H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 412.48 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126944149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).