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

C13H19F2N3O3 — CID 170243356

IUPAC(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione
SMILESCN1C(=O)CCNC(=O)[C@@H]1CC(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2N3O3/c1-17-9(12(21)16-5-2-10(17)19)8-11(20)18-6-3-13(14,15)4-7-18/h9H,2-8H2,1H3,(H,16,21)/t9-/m0/s1
InChIKeyLOFZRSLFIZJPTD-VIFPVBQESA-N
MW303.31 g/mol
LogP-0.02
Rot. Bonds2

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

(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione (PubChem CID 170243356) has the molecular formula C13H19F2N3O3 and a molecular weight of 303.31 g/mol. Its IUPAC name is (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione
PubChem CID170243356
Molecular FormulaC13H19F2N3O3
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione
SMILESCN1C(=O)CCNC(=O)[C@@H]1CC(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2N3O3/c1-17-9(12(21)16-5-2-10(17)19)8-11(20)18-6-3-13(14,15)4-7-18/h9H,2-8H2,1H3,(H,16,21)/t9-/m0/s1
InChIKeyLOFZRSLFIZJPTD-VIFPVBQESA-N
XLogP-0.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-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-[3-(4,4-difluoropiperidin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
CID 132390947
2,2,2-trifluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-N-piperidin-4-ylacetamide
CID 21059953
N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide
CID 87576807
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
(2S)-4-fluoro-2-[2-fluoroethyl-(1-methylpiperidin-4-yl)amino]-N-methylbutanamide
CID 154946034
(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-1,4-diazepane-2,5-dione
CID 170243284
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione (CID 170243356) is (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione is CN1C(=O)CCNC(=O)[C@@H]1CC(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione?
The InChIKey is LOFZRSLFIZJPTD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19F2N3O3/c1-17-9(12(21)16-5-2-10(17)19)8-11(20)18-6-3-13(14,15)4-7-18/h9H,2-8H2,1H3,(H,16,21)/t9-/m0/s1.
What are the key properties of (3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione?
(3S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-methyl-1,4-diazepane-2,5-dione has a molecular weight of 303.31 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 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]-4-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 170243356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).