1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone

C27H27FN2O3 — CID 163854944

IUPAC1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone
SMILESCOC/C=C/c1ccc(CC(=O)N2CC3(CC(Oc4ccnc5ccc(F)cc45)C3)C2)cc1
InChIInChI=1S/C27H27FN2O3/c1-32-12-2-3-19-4-6-20(7-5-19)13-26(31)30-17-27(18-30)15-22(16-27)33-25-10-11-29-24-9-8-21(28)14-23(24)25/h2-11,14,22H,12-13,15-18H2,1H3/b3-2+
InChIKeyPAJYLEFYEHZDKG-NSCUHMNNSA-N
MW446.52 g/mol
LogP4.65
Rot. Bonds7

About 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone

1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone (PubChem CID 163854944) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone
PubChem CID163854944
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone
SMILESCOC/C=C/c1ccc(CC(=O)N2CC3(CC(Oc4ccnc5ccc(F)cc45)C3)C2)cc1
InChIInChI=1S/C27H27FN2O3/c1-32-12-2-3-19-4-6-20(7-5-19)13-26(31)30-17-27(18-30)15-22(16-27)33-25-10-11-29-24-9-8-21(28)14-23(24)25/h2-11,14,22H,12-13,15-18H2,1H3/b3-2+
InChIKeyPAJYLEFYEHZDKG-NSCUHMNNSA-N
XLogP4.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone with MolForge

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Related Compounds

4-(6-fluoroquinolin-4-yl)oxy-N-[4-[(E)-3-methoxyprop-1-enyl]phenyl]piperidine-1-carboxamide
CID 163576137
1-(4-chlorophenyl)-3-[6-(6-fluoroquinolin-4-yl)oxy-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-one;N-[(4-chlorophenyl)methyl]-6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptane-2-carboxamide;2-(4-fluorophenyl)-1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]ethanone;1-[6-[(6-fluoroquinolin-4-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one;1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-3-phenylpropan-1-one
CID 163862761
6-fluoro-4-[[(1R,5S)-6-[(Z)-1-methoxyprop-1-en-2-yl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
CID 146318432
1-[(1S,3R,6R,7S)-3-(6-fluoroquinolin-4-yl)oxy-7-bicyclo[4.1.0]heptanyl]ethanone
CID 156541889
tert-butyl 3-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573698
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
1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-(4-fluorophenyl)ethanone
CID 170787296
1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-[4-[7-methoxy-6-[(E)-methoxyiminomethyl]quinolin-4-yl]oxyphenyl]ethanone
CID 172958252
1-ethoxy-2-[4-(6-fluoroquinolin-4-yl)oxypiperidin-1-yl]propan-1-ol
CID 166682866
N-(4-chlorophenyl)-6-quinolin-4-yloxy-2-azaspiro[3.3]heptane-2-carboxamide
CID 151847321
2-[4-(6-fluoroquinolin-4-yl)oxy-2-methylcyclopentyl]-N-(5-methyl-2-pyridinyl)propanamide
CID 153395535
N-(5-chloro-2-pyridinyl)-2-[4-(6-fluoroquinolin-4-yl)oxy-2-methylcyclopentyl]butanamide
CID 153395566

Frequently Asked Questions

What is the IUPAC name of 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone?
The IUPAC name of 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone (CID 163854944) is 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone.
What is the SMILES notation for 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone?
The canonical SMILES for 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone is COC/C=C/c1ccc(CC(=O)N2CC3(CC(Oc4ccnc5ccc(F)cc45)C3)C2)cc1.
What is the InChIKey of 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone?
The InChIKey is PAJYLEFYEHZDKG-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-32-12-2-3-19-4-6-20(7-5-19)13-26(31)30-17-27(18-30)15-22(16-27)33-25-10-11-29-24-9-8-21(28)14-23(24)25/h2-11,14,22H,12-13,15-18H2,1H3/b3-2+.
What are the key properties of 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone?
1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone has a molecular weight of 446.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-fluoroquinolin-4-yl)oxy-2-azaspiro[3.3]heptan-2-yl]-2-[4-[(E)-3-methoxyprop-1-enyl]phenyl]ethanone is sourced from PubChem (CID 163854944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).