(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione

C12H17F2N3O3 — CID 170243284

IUPAC(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCNC(=O)[C@H](CC(=O)N2CCC(F)(F)CC2)N1
InChIInChI=1S/C12H17F2N3O3/c13-12(14)2-5-17(6-3-12)10(19)7-8-11(20)15-4-1-9(18)16-8/h8H,1-7H2,(H,15,20)(H,16,18)/t8-/m0/s1
InChIKeyPGRKFGTXGWRYDL-QMMMGPOBSA-N
MW289.28 g/mol
LogP-0.36
Rot. Bonds2

About (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione

(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione (PubChem CID 170243284) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione
PubChem CID170243284
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCNC(=O)[C@H](CC(=O)N2CCC(F)(F)CC2)N1
InChIInChI=1S/C12H17F2N3O3/c13-12(14)2-5-17(6-3-12)10(19)7-8-11(20)15-4-1-9(18)16-8/h8H,1-7H2,(H,15,20)(H,16,18)/t8-/m0/s1
InChIKeyPGRKFGTXGWRYDL-QMMMGPOBSA-N
XLogP-0.36
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

(R)-4-((S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl)-3-methyl-1,4-diazepan-2-one
CID 44561191
(R)-4-((S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl)-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 44561193
2,2,2-trifluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-N-piperidin-4-ylacetamide
CID 21059953
1-[2-(4,4-Difluoropiperidin-1-yl)ethyl]-1,4-diazepan-2-one
CID 139400941
1-(5-amino-5-oxopentyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide
CID 142065780
1-(5-amino-5-oxopentyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 142065811
(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione
CID 170243356
(7S,10aR)-7-fluoro-6-methyl-2,3,4,6,7,8,9,10a-octahydro-1H-pyrazino[1,2-a][1,4]diazepin-10-one
CID 174024061
4-(3,3-Difluoropiperidin-1-yl)-2-formamidobutanamide
CID 175824276
2-(4-aminopiperidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 43556829
2-acetamido-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 43603375
2-(2-oxopyrrolidin-1-yl)-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 43603381

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione (CID 170243284) is (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione is O=C1CCNC(=O)[C@H](CC(=O)N2CCC(F)(F)CC2)N1.
What is the InChIKey of (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione?
The InChIKey is PGRKFGTXGWRYDL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c13-12(14)2-5-17(6-3-12)10(19)7-8-11(20)15-4-1-9(18)16-8/h8H,1-7H2,(H,15,20)(H,16,18)/t8-/m0/s1.
What are the key properties of (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione?
(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione has a molecular weight of 289.28 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 170243284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).