1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one

C12H21F2N3O — CID 139400941

IUPAC1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1CCN1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2N3O/c13-12(14)2-6-16(7-3-12)8-9-17-5-1-4-15-10-11(17)18/h15H,1-10H2
InChIKeyANWMMWPTWUPSAH-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.54
Rot. Bonds3

About 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one

1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one (PubChem CID 139400941) has the molecular formula C12H21F2N3O and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one
PubChem CID139400941
Molecular FormulaC12H21F2N3O
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1CCN1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2N3O/c13-12(14)2-6-16(7-3-12)8-9-17-5-1-4-15-10-11(17)18/h15H,1-10H2
InChIKeyANWMMWPTWUPSAH-UHFFFAOYSA-N
XLogP0.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-N-pentylacetamide
CID 49853583
1-(Piperazin-1-ylacetyl)azepane
CID 7131459
4-[2-(Azepan-1-yl)-2-oxoethyl]piperazin-2-one
CID 24428079
2-[3-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 53580280
2-[3-(4,4-difluoropiperidin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
CID 132390947
2,2,2-trifluoro-N-(2-piperidylethyl)acetamide
CID 1492594
2,2,2-trifluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-N-piperidin-4-ylacetamide
CID 21059953
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide
CID 59854577
2-piperidin-1-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 68444506
1-(4,4-Difluoropiperidin-1-yl)-2-(propan-2-ylamino)ethanone
CID 116991081
2-(4,4-difluoropiperidin-1-yl)-N-methylacetamide
CID 121184616
2-(4,4-difluoropiperidin-1-yl)-N-propan-2-ylacetamide
CID 129257461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one (CID 139400941) is 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one is O=C1CNCCCN1CCN1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one?
The InChIKey is ANWMMWPTWUPSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O/c13-12(14)2-6-16(7-3-12)8-9-17-5-1-4-15-10-11(17)18/h15H,1-10H2.
What are the key properties of 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one?
1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one has a molecular weight of 261.32 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 139400941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).