6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C20H24F2N2O2S — CID 18915006

IUPAC6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(C(=O)N2CCSCC2CN2CCCC2)c2cc(F)c(F)cc21
InChIInChI=1S/C20H24F2N2O2S/c21-17-9-15-14(3-4-19(25)16(15)10-18(17)22)20(26)24-7-8-27-12-13(24)11-23-5-1-2-6-23/h9-10,13-14H,1-8,11-12H2
InChIKeyDEYLGWPVKVBZDJ-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.06
Rot. Bonds3

About 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18915006) has the molecular formula C20H24F2N2O2S and a molecular weight of 394.49 g/mol. Its IUPAC name is 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18915006
Molecular FormulaC20H24F2N2O2S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Name6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(C(=O)N2CCSCC2CN2CCCC2)c2cc(F)c(F)cc21
InChIInChI=1S/C20H24F2N2O2S/c21-17-9-15-14(3-4-19(25)16(15)10-18(17)22)20(26)24-7-8-27-12-13(24)11-23-5-1-2-6-23/h9-10,13-14H,1-8,11-12H2
InChIKeyDEYLGWPVKVBZDJ-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.06
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
3-[3-(Pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 18914969
(6,7-Difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18914974
5,6-Difluoro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915082
5,6-Difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915104
3,4-Dihydro-2-[4-oxo-4-(4-thiomorpholinyl)butyl]-1(2H)-naphthalenone
CID 10519555
4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15132423
7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15730169
6-propan-2-yl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18914956
1-(1,2,3,4-Tetrahydro-4-oxo-1-naphthoyl)-2-(pyrrolidin1-ylmethyl)piperidine hydrochloride
CID 18914971
7-methyl-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18914976
4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18914995

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 18915006) is 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCC(C(=O)N2CCSCC2CN2CCCC2)c2cc(F)c(F)cc21.
What is the InChIKey of 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is DEYLGWPVKVBZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O2S/c21-17-9-15-14(3-4-19(25)16(15)10-18(17)22)20(26)24-7-8-27-12-13(24)11-23-5-1-2-6-23/h9-10,13-14H,1-8,11-12H2.
What are the key properties of 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 394.49 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18915006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).