3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one

C17H24F2N4O2 — CID 126944091

IUPAC3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C17H24F2N4O2/c18-16(19)13-9-15(24)23(11-21-13)10-12-4-7-22(8-5-12)14-3-1-2-6-20-17(14)25/h9,11-12,14,16H,1-8,10H2,(H,20,25)
InChIKeyNNZNJDQBWWDSEW-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.56
Rot. Bonds4

About 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one

3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one (PubChem CID 126944091) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one
PubChem CID126944091
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Name3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C17H24F2N4O2/c18-16(19)13-9-15(24)23(11-21-13)10-12-4-7-22(8-5-12)14-3-1-2-6-20-17(14)25/h9,11-12,14,16H,1-8,10H2,(H,20,25)
InChIKeyNNZNJDQBWWDSEW-UHFFFAOYSA-N
XLogP1.56
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one (CID 126944091) is 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one is O=C1NCCCCC1N1CCC(Cn2cnc(C(F)F)cc2=O)CC1.
What is the InChIKey of 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is NNZNJDQBWWDSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c18-16(19)13-9-15(24)23(11-21-13)10-12-4-7-22(8-5-12)14-3-1-2-6-20-17(14)25/h9,11-12,14,16H,1-8,10H2,(H,20,25).
What are the key properties of 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 354.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 126944091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).