7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline

C20H25FN2S — CID 135111864

IUPAC7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC1c2cc(F)ccc2CCN1Cc1cc(CN2CCCC2)cs1
InChIInChI=1S/C20H25FN2S/c1-15-20-11-18(21)5-4-17(20)6-9-23(15)13-19-10-16(14-24-19)12-22-7-2-3-8-22/h4-5,10-11,14-15H,2-3,6-9,12-13H2,1H3
InChIKeyCUCBCLAMCGVOEQ-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.60
Rot. Bonds4

About 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline

7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 135111864) has the molecular formula C20H25FN2S and a molecular weight of 344.50 g/mol. Its IUPAC name is 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID135111864
Molecular FormulaC20H25FN2S
Molecular Weight344.50 g/mol
Exact Mass344.17
IUPAC Name7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC1c2cc(F)ccc2CCN1Cc1cc(CN2CCCC2)cs1
InChIInChI=1S/C20H25FN2S/c1-15-20-11-18(21)5-4-17(20)6-9-23(15)13-19-10-16(14-24-19)12-22-7-2-3-8-22/h4-5,10-11,14-15H,2-3,6-9,12-13H2,1H3
InChIKeyCUCBCLAMCGVOEQ-UHFFFAOYSA-N
XLogP4.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

5-cyclopropyl-3-[[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 124756545
7-fluoro-1-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 86959190
3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86959280
5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 86959237
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 86959144
1-methyl-4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]piperidine
CID 56901814
2-(4-fluorophenyl)-4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]morpholine
CID 135091119
2-phenyl-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidine
CID 135110379
(1R)-2-[(2-ethylpyrimidin-4-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
CID 124750999
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
CID 77082839
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole
CID 86959173
1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 131896536

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 135111864) is 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline is CC1c2cc(F)ccc2CCN1Cc1cc(CN2CCCC2)cs1.
What is the InChIKey of 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is CUCBCLAMCGVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2S/c1-15-20-11-18(21)5-4-17(20)6-9-23(15)13-19-10-16(14-24-19)12-22-7-2-3-8-22/h4-5,10-11,14-15H,2-3,6-9,12-13H2,1H3.
What are the key properties of 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 344.50 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 135111864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).