1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

C33H36F4N2O2 — CID 164924546

IUPAC1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(OC2CCC3(CCCNC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)F
InChIInChI=1S/C33H36F4N2O2/c34-28-16-26(41-25-9-12-33(18-25)11-4-13-38-21-33)17-29(35)31(28)32-27-8-7-24(40-20-22-5-2-1-3-6-22)15-23(27)10-14-39(32)19-30(36)37/h1-3,5-8,15-17,25,30,32,38H,4,9-14,18-21H2
InChIKeyWEYCICQLVBNUIL-UHFFFAOYSA-N
MW568.66 g/mol
LogP7.06
Rot. Bonds8

About 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 164924546) has the molecular formula C33H36F4N2O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID164924546
Molecular FormulaC33H36F4N2O2
Molecular Weight568.66 g/mol
Exact Mass568.27
IUPAC Name1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(OC2CCC3(CCCNC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)F
InChIInChI=1S/C33H36F4N2O2/c34-28-16-26(41-25-9-12-33(18-25)11-4-13-38-21-33)17-29(35)31(28)32-27-8-7-24(40-20-22-5-2-1-3-6-22)15-23(27)10-14-39(32)19-30(36)37/h1-3,5-8,15-17,25,30,32,38H,4,9-14,18-21H2
InChIKeyWEYCICQLVBNUIL-UHFFFAOYSA-N
XLogP7.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

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
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-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164922861
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
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
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
(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
8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane
CID 164924175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 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) is 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is Fc1cc(OC2CCC3(CCCNC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)F.
What is the InChIKey of 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is WEYCICQLVBNUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N2O2/c34-28-16-26(41-25-9-12-33(18-25)11-4-13-38-21-33)17-29(35)31(28)32-27-8-7-24(40-20-22-5-2-1-3-6-22)15-23(27)10-14-39(32)19-30(36)37/h1-3,5-8,15-17,25,30,32,38H,4,9-14,18-21H2.
What are the key properties of 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 568.66 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164924546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).