5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

C19H22F2N2O2S — CID 18915104

IUPAC5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCC2)c2cc(F)c(F)cc21
InChIInChI=1S/C19H22F2N2O2S/c20-16-7-13-14(8-17(16)21)18(24)9-15(13)19(25)23-5-6-26-11-12(23)10-22-3-1-2-4-22/h7-8,12,15H,1-6,9-11H2
InChIKeyKWPHQFBXPCZIQX-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.67
Rot. Bonds3

About 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one

5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 18915104) has the molecular formula C19H22F2N2O2S and a molecular weight of 380.46 g/mol. Its IUPAC name is 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
PubChem CID18915104
Molecular FormulaC19H22F2N2O2S
Molecular Weight380.46 g/mol
Exact Mass380.14
IUPAC Name5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCSCC2CN2CCCC2)c2cc(F)c(F)cc21
InChIInChI=1S/C19H22F2N2O2S/c20-16-7-13-14(8-17(16)21)18(24)9-15(13)19(25)23-5-6-26-11-12(23)10-22-3-1-2-4-22/h7-8,12,15H,1-6,9-11H2
InChIKeyKWPHQFBXPCZIQX-UHFFFAOYSA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730149
5,6-Dichloro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730164
N-(2-(2,4-difluorophenyl)-1-{1-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylpropanamide
CID 45171343
3-[3-(Pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 18914969
6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18915006
(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915064
5,6-Difluoro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915082
(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915146
3-[2-(Pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 139777082
3-[3-(2-Iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 174251261
5,6-Difluoro-3-(3-methyl-3-pyrrolidin-1-ylthiomorpholine-4-carbonyl)-2,3-dihydroinden-1-one
CID 177712843
N-[(1S)-2-(2,4-difluorophenyl)-1-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]ethyl]-N-methylpropanamide
CID 42377978

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one (CID 18915104) is 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCSCC2CN2CCCC2)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is KWPHQFBXPCZIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2S/c20-16-7-13-14(8-17(16)21)18(24)9-15(13)19(25)23-5-6-26-11-12(23)10-22-3-1-2-4-22/h7-8,12,15H,1-6,9-11H2.
What are the key properties of 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one?
5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 380.46 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 18915104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).