[(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C18H23FN2O2 — CID 163402093

IUPAC[(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC=C(C)[C@H]1c2ccccc2CCN1C(=O)[C@H]1CC(N)[C@H](F)CO1
InChIInChI=1S/C18H23FN2O2/c1-11(2)17-13-6-4-3-5-12(13)7-8-21(17)18(22)16-9-15(20)14(19)10-23-16/h3-6,14-17H,1,7-10,20H2,2H3/t14-,15?,16-,17+/m1/s1
InChIKeyGODLLAZGDWLAKD-MGNMYUMUSA-N
MW318.39 g/mol
LogP2.14
Rot. Bonds2

About [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 163402093) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID163402093
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name[(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC=C(C)[C@H]1c2ccccc2CCN1C(=O)[C@H]1CC(N)[C@H](F)CO1
InChIInChI=1S/C18H23FN2O2/c1-11(2)17-13-6-4-3-5-12(13)7-8-21(17)18(22)16-9-15(20)14(19)10-23-16/h3-6,14-17H,1,7-10,20H2,2H3/t14-,15?,16-,17+/m1/s1
InChIKeyGODLLAZGDWLAKD-MGNMYUMUSA-N
XLogP2.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

2-cyclohexyloxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
CID 90242258
N-butyl-11-[[(3S)-2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide
CID 44439021
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide
CID 90328749
N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)tetrahydro-2H-pyran-2-carboxamide
CID 72858128
N-[(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97379842
[(2R)-oxolan-2-yl]-spiro[2,3-dihydro-1H-isoquinoline-4,4'-piperidine]-1'-ylmethanone
CID 97527982
2-(Methoxymethyl)-6-oxo-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-YL)propyl]piperidine-3-carboxamide
CID 124049149
4-Cyclopropyl-N-[(2-methylphenyl)methyl]-3-phenylmorpholine-2-carboxamide
CID 124075434
2-[(2S)-4-propan-2-ylmorpholin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 97906339
(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 122131044
N-butyl-11-[[2-[2-(3-fluorophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]undecanamide
CID 11692352
[4-(oxan-4-ylamino)-2-propan-2-yloxolan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11751038

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 163402093) is [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C=C(C)[C@H]1c2ccccc2CCN1C(=O)[C@H]1CC(N)[C@H](F)CO1.
What is the InChIKey of [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is GODLLAZGDWLAKD-MGNMYUMUSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-11(2)17-13-6-4-3-5-12(13)7-8-21(17)18(22)16-9-15(20)14(19)10-23-16/h3-6,14-17H,1,7-10,20H2,2H3/t14-,15?,16-,17+/m1/s1.
What are the key properties of [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 318.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 163402093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).