2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline

C21H21FN2O — CID 95897130

IUPAC2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline
SMILESCOc1cccc2ccc(CN3CC[C@@H](c4ccccc4F)C3)nc12
InChIInChI=1S/C21H21FN2O/c1-25-20-8-4-5-15-9-10-17(23-21(15)20)14-24-12-11-16(13-24)18-6-2-3-7-19(18)22/h2-10,16H,11-14H2,1H3/t16-/m1/s1
InChIKeyWSJPQTQNOUHHNR-MRXNPFEDSA-N
MW336.41 g/mol
LogP4.37
Rot. Bonds4

About 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline

2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline (PubChem CID 95897130) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline.

Molecular Properties

Compound Name2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline
PubChem CID95897130
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline
SMILESCOc1cccc2ccc(CN3CC[C@@H](c4ccccc4F)C3)nc12
InChIInChI=1S/C21H21FN2O/c1-25-20-8-4-5-15-9-10-17(23-21(15)20)14-24-12-11-16(13-24)18-6-2-3-7-19(18)22/h2-10,16H,11-14H2,1H3/t16-/m1/s1
InChIKeyWSJPQTQNOUHHNR-MRXNPFEDSA-N
XLogP4.37
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline
CID 56916123
2-[(2S)-1-cyclopentyl-4-[(8-methoxyquinolin-2-yl)methyl]piperazin-2-yl]ethanol
CID 28733081
2-[1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 46956786
2-[(2S)-4-[(8-methoxyquinolin-2-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 51635293
4-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]pyridine
CID 95871341
2-[4-[(8-methoxyquinolin-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45242441
9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72852084
N-(2-methoxyethyl)-3-[(3R)-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 92611211
(3R,4R)-1-[(8-methoxyquinolin-2-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 135096390
4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
CID 56898354
(2S)-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122563198
2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanamine
CID 23287971

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline?
The IUPAC name of 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline (CID 95897130) is 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline.
What is the SMILES notation for 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline?
The canonical SMILES for 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline is COc1cccc2ccc(CN3CC[C@@H](c4ccccc4F)C3)nc12.
What is the InChIKey of 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline?
The InChIKey is WSJPQTQNOUHHNR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-25-20-8-4-5-15-9-10-17(23-21(15)20)14-24-12-11-16(13-24)18-6-2-3-7-19(18)22/h2-10,16H,11-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline?
2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline has a molecular weight of 336.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-8-methoxyquinoline is sourced from PubChem (CID 95897130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).