4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide

C16H30F2N4O2 — CID 124734013

IUPAC4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide
SMILESC[C@H](CNC(=O)N1CCCN(CC(F)F)CC1)N1CCOC[C@H]1C
InChIInChI=1S/C16H30F2N4O2/c1-13(22-8-9-24-12-14(22)2)10-19-16(23)21-5-3-4-20(6-7-21)11-15(17)18/h13-15H,3-12H2,1-2H3,(H,19,23)/t13-,14-/m1/s1
InChIKeyLVCUAVXPFXCWJM-ZIAGYGMSSA-N
MW348.44 g/mol
LogP1.08
Rot. Bonds5

About 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide

4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide (PubChem CID 124734013) has the molecular formula C16H30F2N4O2 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide
PubChem CID124734013
Molecular FormulaC16H30F2N4O2
Molecular Weight348.44 g/mol
Exact Mass348.23
IUPAC Name4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide
SMILESC[C@H](CNC(=O)N1CCCN(CC(F)F)CC1)N1CCOC[C@H]1C
InChIInChI=1S/C16H30F2N4O2/c1-13(22-8-9-24-12-14(22)2)10-19-16(23)21-5-3-4-20(6-7-21)11-15(17)18/h13-15H,3-12H2,1-2H3,(H,19,23)/t13-,14-/m1/s1
InChIKeyLVCUAVXPFXCWJM-ZIAGYGMSSA-N
XLogP1.08
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]propanamide
CID 98799112
cis-(1S,2R)-2-methyl-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]cyclopropane-1-carboxamide
CID 124803825
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2S)-2-[(3R)-3-methylmorpholin-4-yl]propyl]pyrrolidine-1-carboxamide
CID 129446030
2-(difluoromethoxy)-4-fluoro-N-[(2S)-2-[(3R)-3-methylmorpholin-4-yl]propyl]benzamide
CID 96528871
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-methylmorpholine-4-carboxamide
CID 71985639
1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea
CID 100838892
(2S)-N-(dicyclopropylmethyl)-2-[(3R)-3-methylmorpholin-4-yl]propan-1-amine
CID 97322384
4-(cyclohexylmethyl)-N-(3-methyl-2-morpholin-4-ylbutyl)-1,4-diazepane-1-carboxamide
CID 55912276
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 109470506
4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109450574
3-(4-ethoxyphenyl)-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]propanamide
CID 95326565
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 109470505

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide (CID 124734013) is 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide is C[C@H](CNC(=O)N1CCCN(CC(F)F)CC1)N1CCOC[C@H]1C.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is LVCUAVXPFXCWJM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H30F2N4O2/c1-13(22-8-9-24-12-14(22)2)10-19-16(23)21-5-3-4-20(6-7-21)11-15(17)18/h13-15H,3-12H2,1-2H3,(H,19,23)/t13-,14-/m1/s1.
What are the key properties of 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124734013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).