7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one

C18H26F2N4O2 — CID 126943988

IUPAC7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESO=C1CCCCC(CN2CCC(Cn3cnc(C(F)F)cc3=O)CC2)N1
InChIInChI=1S/C18H26F2N4O2/c19-18(20)15-9-17(26)24(12-21-15)10-13-5-7-23(8-6-13)11-14-3-1-2-4-16(25)22-14/h9,12-14,18H,1-8,10-11H2,(H,22,25)
InChIKeyAFELKPQKVIVTFV-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.95
Rot. Bonds5

About 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one

7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one (PubChem CID 126943988) has the molecular formula C18H26F2N4O2 and a molecular weight of 368.43 g/mol. Its IUPAC name is 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one
PubChem CID126943988
Molecular FormulaC18H26F2N4O2
Molecular Weight368.43 g/mol
Exact Mass368.20
IUPAC Name7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESO=C1CCCCC(CN2CCC(Cn3cnc(C(F)F)cc3=O)CC2)N1
InChIInChI=1S/C18H26F2N4O2/c19-18(20)15-9-17(26)24(12-21-15)10-13-5-7-23(8-6-13)11-14-3-1-2-4-16(25)22-14/h9,12-14,18H,1-8,10-11H2,(H,22,25)
InChIKeyAFELKPQKVIVTFV-UHFFFAOYSA-N
XLogP1.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one (CID 126943988) is 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one is O=C1CCCCC(CN2CCC(Cn3cnc(C(F)F)cc3=O)CC2)N1.
What is the InChIKey of 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one?
The InChIKey is AFELKPQKVIVTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2/c19-18(20)15-9-17(26)24(12-21-15)10-13-5-7-23(8-6-13)11-14-3-1-2-4-16(25)22-14/h9,12-14,18H,1-8,10-11H2,(H,22,25).
What are the key properties of 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one?
7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one has a molecular weight of 368.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126943988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).