3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane

C31H38FN3O — CID 143525588

IUPAC3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane
SMILESC=C1c2ccc(CCC3CCCO3)cc2C=CN1c1ccc(N2CCC3(CCNCC3)CC2)c(F)c1
InChIInChI=1S/C31H38FN3O/c1-23-28-8-5-24(4-7-27-3-2-20-36-27)21-25(28)10-17-35(23)26-6-9-30(29(32)22-26)34-18-13-31(14-19-34)11-15-33-16-12-31/h5-6,8-10,17,21-22,27,33H,1-4,7,11-16,18-20H2
InChIKeyMLJFYTDDMCPRSF-UHFFFAOYSA-N
MW487.66 g/mol
LogP6.37
Rot. Bonds5

About 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane

3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 143525588) has the molecular formula C31H38FN3O and a molecular weight of 487.66 g/mol. Its IUPAC name is 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane
PubChem CID143525588
Molecular FormulaC31H38FN3O
Molecular Weight487.66 g/mol
Exact Mass487.30
IUPAC Name3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane
SMILESC=C1c2ccc(CCC3CCCO3)cc2C=CN1c1ccc(N2CCC3(CCNCC3)CC2)c(F)c1
InChIInChI=1S/C31H38FN3O/c1-23-28-8-5-24(4-7-27-3-2-20-36-27)21-25(28)10-17-35(23)26-6-9-30(29(32)22-26)34-18-13-31(14-19-34)11-15-33-16-12-31/h5-6,8-10,17,21-22,27,33H,1-4,7,11-16,18-20H2
InChIKeyMLJFYTDDMCPRSF-UHFFFAOYSA-N
XLogP6.37
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol
CID 89335372
1-[2-fluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]piperazine
CID 65201976
2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 76640844
2-[[1-[4-[6-(cyclopentylmethoxy)-1-methylideneisoquinolin-2-yl]-2-fluorophenyl]pyrrolidin-3-yl]amino]ethanol
CID 143525682
[4-(8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]methanamine
CID 63156540
1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
CID 83137987
(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 29038668
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691
2-(3-fluoro-4-piperazin-1-ylphenyl)oxazinane
CID 142959102
4-[2-fluoro-4-(piperidin-3-ylmethyl)phenyl]morpholine
CID 117446569
1-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1,4-diazepane
CID 65166523
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane (CID 143525588) is 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane is C=C1c2ccc(CCC3CCCO3)cc2C=CN1c1ccc(N2CCC3(CCNCC3)CC2)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is MLJFYTDDMCPRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O/c1-23-28-8-5-24(4-7-27-3-2-20-36-27)21-25(28)10-17-35(23)26-6-9-30(29(32)22-26)34-18-13-31(14-19-34)11-15-33-16-12-31/h5-6,8-10,17,21-22,27,33H,1-4,7,11-16,18-20H2.
What are the key properties of 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane?
3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 487.66 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[1-methylidene-6-[2-(oxolan-2-yl)ethyl]isoquinolin-2-yl]phenyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 143525588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).