3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane

C36H42F4N2O2 — CID 164924439

IUPAC3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane
SMILESCC(F)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(OC2CCC3(CCCNCC3)CC2)cc1F
InChIInChI=1S/C36H42F4N2O2/c1-35(39,40)24-42-19-12-26-20-28(43-23-25-6-3-2-4-7-25)8-9-30(26)34(42)33-31(37)21-29(22-32(33)38)44-27-10-14-36(15-11-27)13-5-17-41-18-16-36/h2-4,6-9,20-22,27,34,41H,5,10-19,23-24H2,1H3
InChIKeyFIIXIKKVIVQVEY-UHFFFAOYSA-N
MW610.74 g/mol
LogP8.23
Rot. Bonds8

About 3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane

3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane (PubChem CID 164924439) has the molecular formula C36H42F4N2O2 and a molecular weight of 610.74 g/mol. Its IUPAC name is 3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane.

Molecular Properties

Compound Name3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane
PubChem CID164924439
Molecular FormulaC36H42F4N2O2
Molecular Weight610.74 g/mol
Exact Mass610.32
IUPAC Name3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane
SMILESCC(F)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(OC2CCC3(CCCNCC3)CC2)cc1F
InChIInChI=1S/C36H42F4N2O2/c1-35(39,40)24-42-19-12-26-20-28(43-23-25-6-3-2-4-7-25)8-9-30(26)34(42)33-31(37)21-29(22-32(33)38)44-27-10-14-36(15-11-27)13-5-17-41-18-16-36/h2-4,6-9,20-22,27,34,41H,5,10-19,23-24H2,1H3
InChIKeyFIIXIKKVIVQVEY-UHFFFAOYSA-N
XLogP8.23
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane with MolForge

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Launch Full Analysis

Related Compounds

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-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 164924250
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
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
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[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164924546
(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
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-[7-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[4.5]decan-2-yl]acetaldehyde;methanol
CID 164924161
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]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
CID 164923506

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane?
The IUPAC name of 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) is 3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane.
What is the SMILES notation for 3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane?
The canonical SMILES for 3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane is CC(F)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(OC2CCC3(CCCNCC3)CC2)cc1F.
What is the InChIKey of 3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane?
The InChIKey is FIIXIKKVIVQVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F4N2O2/c1-35(39,40)24-42-19-12-26-20-28(43-23-25-6-3-2-4-7-25)8-9-30(26)34(42)33-31(37)21-29(22-32(33)38)44-27-10-14-36(15-11-27)13-5-17-41-18-16-36/h2-4,6-9,20-22,27,34,41H,5,10-19,23-24H2,1H3.
What are the key properties of 3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane?
3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane has a molecular weight of 610.74 g/mol, XLogP of 8.23, 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-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane is sourced from PubChem (CID 164924439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).