8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

C18H25FN2 — CID 174236267

IUPAC8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1[C@@H]2CC[C@H]1CC(CN1CCc3cccc(F)c3C1)C2
InChIInChI=1S/C18H25FN2/c1-20-15-5-6-16(20)10-13(9-15)11-21-8-7-14-3-2-4-18(19)17(14)12-21/h2-4,13,15-16H,5-12H2,1H3/t13?,15-,16+
InChIKeyVIHPMGHIDYROPY-VHRNVKJDSA-N
MW288.41 g/mol
LogP3.06
Rot. Bonds2

About 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 174236267) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID174236267
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1[C@@H]2CC[C@H]1CC(CN1CCc3cccc(F)c3C1)C2
InChIInChI=1S/C18H25FN2/c1-20-15-5-6-16(20)10-13(9-15)11-21-8-7-14-3-2-4-18(19)17(14)12-21/h2-4,13,15-16H,5-12H2,1H3/t13?,15-,16+
InChIKeyVIHPMGHIDYROPY-VHRNVKJDSA-N
XLogP3.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-[(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiolane 1,1-dioxide
CID 154764633
2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
CID 58157151
1-(3-fluoro-2-methylphenyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanol
CID 150617333
ethane;2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
CID 143140351
tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110457194
(2,6-difluorophenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 112681101
2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279835
N-(2,6-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131807
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-amine
CID 60850529
2-(piperidin-3-ylmethyl)-5-propan-2-yl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 120857784
2-[(2-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 106740844
8-fluoro-N-hydroxy-2-[(2-methyl-2-azabicyclo[2.2.2]octan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868372

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 174236267) is 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is CN1[C@@H]2CC[C@H]1CC(CN1CCc3cccc(F)c3C1)C2.
What is the InChIKey of 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VIHPMGHIDYROPY-VHRNVKJDSA-N. The full InChI is InChI=1S/C18H25FN2/c1-20-15-5-6-16(20)10-13(9-15)11-21-8-7-14-3-2-4-18(19)17(14)12-21/h2-4,13,15-16H,5-12H2,1H3/t13?,15-,16+.
What are the key properties of 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 288.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174236267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).