1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone

C18H18FNO2 — CID 156541889

IUPAC1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CC[C@@H](Oc3ccnc4ccc(F)cc34)C[C@@H]21
InChIInChI=1S/C18H18FNO2/c1-10(21)18-13-4-3-12(9-14(13)18)22-17-6-7-20-16-5-2-11(19)8-15(16)17/h2,5-8,12-14,18H,3-4,9H2,1H3/t12-,13-,14+,18+/m1/s1
InChIKeyROSSHAUDMXMTSL-ZXTQRBJTSA-N
MW299.34 g/mol
LogP3.76
Rot. Bonds3

About 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone

1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone (PubChem CID 156541889) has the molecular formula C18H18FNO2 and a molecular weight of 299.34 g/mol. Its IUPAC name is 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone
PubChem CID156541889
Molecular FormulaC18H18FNO2
Molecular Weight299.34 g/mol
Exact Mass299.13
IUPAC Name1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CC[C@@H](Oc3ccnc4ccc(F)cc34)C[C@@H]21
InChIInChI=1S/C18H18FNO2/c1-10(21)18-13-4-3-12(9-14(13)18)22-17-6-7-20-16-5-2-11(19)8-15(16)17/h2,5-8,12-14,18H,3-4,9H2,1H3/t12-,13-,14+,18+/m1/s1
InChIKeyROSSHAUDMXMTSL-ZXTQRBJTSA-N
XLogP3.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone with MolForge

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Related Compounds

6-fluoro-4-[[(1R,5S)-6-[(Z)-1-methoxyprop-1-en-2-yl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
CID 146318432
N-(6-cyclopropyl-3-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propanamide
CID 146318421
2-(4-chlorophenyl)-N-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide;2-(4-chlorophenyl)-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]acetamide;methane
CID 158336598
tert-butyl 3-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573698
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-(5-methylpyrazin-2-yl)butanamide
CID 146318407
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[3-(3-methylpyrrol-1-yl)-1-bicyclo[1.1.1]pentanyl]propanamide
CID 148843944
1-ethoxy-2-[4-(6-fluoroquinolin-4-yl)oxypiperidin-1-yl]propan-1-ol
CID 166682866
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 146318501
2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(trifluoromethyl)pyrrol-3-yl]propanamide
CID 156541893
N-(6-cyanopyridazin-3-yl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide
CID 146318533
2-[3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]propanamide
CID 153315607
6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
CID 146318473

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone?
The IUPAC name of 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone (CID 156541889) is 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone.
What is the SMILES notation for 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone?
The canonical SMILES for 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone is CC(=O)[C@H]1[C@@H]2CC[C@@H](Oc3ccnc4ccc(F)cc34)C[C@@H]21.
What is the InChIKey of 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone?
The InChIKey is ROSSHAUDMXMTSL-ZXTQRBJTSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-10(21)18-13-4-3-12(9-14(13)18)22-17-6-7-20-16-5-2-11(19)8-15(16)17/h2,5-8,12-14,18H,3-4,9H2,1H3/t12-,13-,14+,18+/m1/s1.
What are the key properties of 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone?
1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone has a molecular weight of 299.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone is sourced from PubChem (CID 156541889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).