3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one

C15H17F3N2O4 — CID 136588674

IUPAC3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one
SMILESC[C@@H]1OCCN(C(=O)c2coc3c2C(=O)NCCC3)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H17F3N2O4/c1-8-12(15(16,17)18)20(5-6-23-8)14(22)9-7-24-10-3-2-4-19-13(21)11(9)10/h7-8,12H,2-6H2,1H3,(H,19,21)/t8-,12-/m0/s1
InChIKeyVCPQXMSEIFTDEV-UFBFGSQYSA-N
MW346.31 g/mol
LogP1.75
Rot. Bonds1

About 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one

3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one (PubChem CID 136588674) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one.

Molecular Properties

Compound Name3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one
PubChem CID136588674
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one
SMILESC[C@@H]1OCCN(C(=O)c2coc3c2C(=O)NCCC3)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H17F3N2O4/c1-8-12(15(16,17)18)20(5-6-23-8)14(22)9-7-24-10-3-2-4-19-13(21)11(9)10/h7-8,12H,2-6H2,1H3,(H,19,21)/t8-,12-/m0/s1
InChIKeyVCPQXMSEIFTDEV-UFBFGSQYSA-N
XLogP1.75
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one with MolForge

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Related Compounds

(2-ethoxy-1,3-oxazol-4-yl)-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]methanone
CID 167946416
[2-(furan-2-yl)-4-pyridinyl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]methanone
CID 154806194
3-[(2S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242413
2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 167863445
[(3R)-3-methylmorpholin-4-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 94881679
(2,3-dimethylmorpholin-4-yl)-(4-fluorophenyl)methanone
CID 110727735
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroquinolin-8-yl)methanone
CID 62214013
5-(3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl)furan-3-carboxylic acid
CID 120549731
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)furan-3-carboxylic acid
CID 113432299
[3,5-bis(trifluoromethyl)phenyl]-[(2S)-2-methyl-1,3-oxazolidin-3-yl]methanone
CID 175972159
2-bromo-1-(2,3-dimethylmorpholin-4-yl)-2-methylpropan-1-one
CID 130825771
(2-methyloxolan-3-yl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 79758887

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one?
The IUPAC name of 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one (CID 136588674) is 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one.
What is the SMILES notation for 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one?
The canonical SMILES for 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one is C[C@@H]1OCCN(C(=O)c2coc3c2C(=O)NCCC3)[C@@H]1C(F)(F)F.
What is the InChIKey of 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one?
The InChIKey is VCPQXMSEIFTDEV-UFBFGSQYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-8-12(15(16,17)18)20(5-6-23-8)14(22)9-7-24-10-3-2-4-19-13(21)11(9)10/h7-8,12H,2-6H2,1H3,(H,19,21)/t8-,12-/m0/s1.
What are the key properties of 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one?
3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one has a molecular weight of 346.31 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholine-4-carbonyl]-5,6,7,8-tetrahydrofuro[3,2-c]azepin-4-one is sourced from PubChem (CID 136588674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).