2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one

C31H35FN2O4 — CID 140534032

IUPAC2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one
SMILESO=c1c2ccc(OC[C@H]3CCCO3)cc2ccn1-c1ccc(OC2CC3CCC(C2)N3CC2CC2)c(F)c1
InChIInChI=1S/C31H35FN2O4/c32-29-17-24(7-10-30(29)38-27-15-22-5-6-23(16-27)34(22)18-20-3-4-20)33-12-11-21-14-25(8-9-28(21)31(33)35)37-19-26-2-1-13-36-26/h7-12,14,17,20,22-23,26-27H,1-6,13,15-16,18-19H2/t22?,23?,26-,27?/m1/s1
InChIKeyWLVDEDDWNPYXSZ-CIVXSOOHSA-N
MW518.63 g/mol
LogP5.47
Rot. Bonds8

About 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one

2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one (PubChem CID 140534032) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one
PubChem CID140534032
Molecular FormulaC31H35FN2O4
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Name2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one
SMILESO=c1c2ccc(OC[C@H]3CCCO3)cc2ccn1-c1ccc(OC2CC3CCC(C2)N3CC2CC2)c(F)c1
InChIInChI=1S/C31H35FN2O4/c32-29-17-24(7-10-30(29)38-27-15-22-5-6-23(16-27)34(22)18-20-3-4-20)33-12-11-21-14-25(8-9-28(21)31(33)35)37-19-26-2-1-13-36-26/h7-12,14,17,20,22-23,26-27H,1-6,13,15-16,18-19H2/t22?,23?,26-,27?/m1/s1
InChIKeyWLVDEDDWNPYXSZ-CIVXSOOHSA-N
XLogP5.47
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one with MolForge

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Related Compounds

2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68992024
2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68993309
2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 163668892
2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 76640844
3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate
CID 68991878
6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one
CID 68991253
3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140
1-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
CID 172906014
2-[(4-chloro-3-fluorophenoxy)methyl]oxane
CID 82705903
2-(oxolan-2-ylmethoxy)-9H-carbazole
CID 156775567
2-[(6-fluoro-7-propoxydibenzothiophen-3-yl)oxymethyl]oxolane
CID 166927056
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7547261

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one?
The IUPAC name of 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one (CID 140534032) is 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one.
What is the SMILES notation for 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one?
The canonical SMILES for 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one is O=c1c2ccc(OC[C@H]3CCCO3)cc2ccn1-c1ccc(OC2CC3CCC(C2)N3CC2CC2)c(F)c1.
What is the InChIKey of 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one?
The InChIKey is WLVDEDDWNPYXSZ-CIVXSOOHSA-N. The full InChI is InChI=1S/C31H35FN2O4/c32-29-17-24(7-10-30(29)38-27-15-22-5-6-23(16-27)34(22)18-20-3-4-20)33-12-11-21-14-25(8-9-28(21)31(33)35)37-19-26-2-1-13-36-26/h7-12,14,17,20,22-23,26-27H,1-6,13,15-16,18-19H2/t22?,23?,26-,27?/m1/s1.
What are the key properties of 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one?
2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one has a molecular weight of 518.63 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one is sourced from PubChem (CID 140534032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).