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

C19H28F2N4O2 — CID 126943989

IUPAC7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C19H28F2N4O2/c1-23-15(4-2-3-5-17(23)26)12-24-8-6-14(7-9-24)11-25-13-22-16(19(20)21)10-18(25)27/h10,13-15,19H,2-9,11-12H2,1H3
InChIKeySOUYBRYKEKGOGV-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.29
Rot. Bonds5

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

7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one (PubChem CID 126943989) has the molecular formula C19H28F2N4O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one.

Molecular Properties

Compound Name7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
PubChem CID126943989
Molecular FormulaC19H28F2N4O2
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Name7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnc(C(F)F)cc2=O)CC1
InChIInChI=1S/C19H28F2N4O2/c1-23-15(4-2-3-5-17(23)26)12-24-8-6-14(7-9-24)11-25-13-22-16(19(20)21)10-18(25)27/h10,13-15,19H,2-9,11-12H2,1H3
InChIKeySOUYBRYKEKGOGV-UHFFFAOYSA-N
XLogP2.29
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
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]-1-methylazepan-2-one?
The IUPAC name of 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one (CID 126943989) is 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one.
What is the SMILES notation for 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
The canonical SMILES for 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one is CN1C(=O)CCCCC1CN1CCC(Cn2cnc(C(F)F)cc2=O)CC1.
What is the InChIKey of 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
The InChIKey is SOUYBRYKEKGOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O2/c1-23-15(4-2-3-5-17(23)26)12-24-8-6-14(7-9-24)11-25-13-22-16(19(20)21)10-18(25)27/h10,13-15,19H,2-9,11-12H2,1H3.
What are the key properties of 7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one?
7-[[4-[[4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]piperidin-1-yl]methyl]-1-methylazepan-2-one has a molecular weight of 382.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 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]-1-methylazepan-2-one is sourced from PubChem (CID 126943989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).