1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

C31H31F5N2O2 — CID 164923059

IUPAC1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(OC2CCC3(CNC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)(F)F
InChIInChI=1S/C31H31F5N2O2/c32-26-13-24(40-23-8-10-30(15-23)17-37-18-30)14-27(33)28(26)29-25-7-6-22(39-16-20-4-2-1-3-5-20)12-21(25)9-11-38(29)19-31(34,35)36/h1-7,12-14,23,29,37H,8-11,15-19H2
InChIKeyQMQQKLDZMIIFKD-UHFFFAOYSA-N
MW558.59 g/mol
LogP6.57
Rot. Bonds7

About 1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 164923059) has the molecular formula C31H31F5N2O2 and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID164923059
Molecular FormulaC31H31F5N2O2
Molecular Weight558.59 g/mol
Exact Mass558.23
IUPAC Name1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(OC2CCC3(CNC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)(F)F
InChIInChI=1S/C31H31F5N2O2/c32-26-13-24(40-23-8-10-30(15-23)17-37-18-30)14-27(33)28(26)29-25-7-6-22(39-16-20-4-2-1-3-5-20)12-21(25)9-11-38(29)19-31(34,35)36/h1-7,12-14,23,29,37H,8-11,15-19H2
InChIKeyQMQQKLDZMIIFKD-UHFFFAOYSA-N
XLogP6.57
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

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-(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[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-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[4.7]dodecane
CID 164923545
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-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164922861
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-[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
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
(3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164923974
(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
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-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 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) is 1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is Fc1cc(OC2CCC3(CNC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)(F)F.
What is the InChIKey of 1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is QMQQKLDZMIIFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N2O2/c32-26-13-24(40-23-8-10-30(15-23)17-37-18-30)14-27(33)28(26)29-25-7-6-22(39-16-20-4-2-1-3-5-20)12-21(25)9-11-38(29)19-31(34,35)36/h1-7,12-14,23,29,37H,8-11,15-19H2.
What are the key properties of 1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 558.59 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-azaspiro[3.4]octan-6-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164923059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).