3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane

C35H40F4N2O2 — CID 164923545

IUPAC3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane
SMILESFc1cc(OC2CCC3(CCCNCCC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)F
InChIInChI=1S/C35H40F4N2O2/c36-30-19-28(43-27-10-14-35(21-27)12-4-15-40-16-5-13-35)20-31(37)33(30)34-29-9-8-26(42-23-24-6-2-1-3-7-24)18-25(29)11-17-41(34)22-32(38)39/h1-3,6-9,18-20,27,32,34,40H,4-5,10-17,21-23H2
InChIKeyKUESDAMLFQEWKU-UHFFFAOYSA-N
MW596.71 g/mol
LogP7.84
Rot. Bonds8

About 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane

3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane (PubChem CID 164923545) has the molecular formula C35H40F4N2O2 and a molecular weight of 596.71 g/mol. Its IUPAC name is 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane.

Molecular Properties

Compound Name3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane
PubChem CID164923545
Molecular FormulaC35H40F4N2O2
Molecular Weight596.71 g/mol
Exact Mass596.30
IUPAC Name3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane
SMILESFc1cc(OC2CCC3(CCCNCCC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)F
InChIInChI=1S/C35H40F4N2O2/c36-30-19-28(43-27-10-14-35(21-27)12-4-15-40-16-5-13-35)20-31(37)33(30)34-29-9-8-26(42-23-24-6-2-1-3-7-24)18-25(29)11-17-41(34)22-32(38)39/h1-3,6-9,18-20,27,32,34,40H,4-5,10-17,21-23H2
InChIKeyKUESDAMLFQEWKU-UHFFFAOYSA-N
XLogP7.84
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane with MolForge

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Related Compounds

1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164924546
3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane
CID 164924439
1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane
CID 164924417
1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 164923059
1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 164924250
1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164922861
9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane
CID 164923648
2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane
CID 164924255
(3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164923638
4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane
CID 164923955
2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane
CID 164923956
2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol
CID 164924455

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane?
The IUPAC name of 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane (CID 164923545) is 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane.
What is the SMILES notation for 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane?
The canonical SMILES for 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane is Fc1cc(OC2CCC3(CCCNCCC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)F.
What is the InChIKey of 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane?
The InChIKey is KUESDAMLFQEWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F4N2O2/c36-30-19-28(43-27-10-14-35(21-27)12-4-15-40-16-5-13-35)20-31(37)33(30)34-29-9-8-26(42-23-24-6-2-1-3-7-24)18-25(29)11-17-41(34)22-32(38)39/h1-3,6-9,18-20,27,32,34,40H,4-5,10-17,21-23H2.
What are the key properties of 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane?
3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane has a molecular weight of 596.71 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane is sourced from PubChem (CID 164923545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).