1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

C32H33F5N2O2 — CID 164924250

IUPAC1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(OC2CC3(CCNCC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)(F)F
InChIInChI=1S/C32H33F5N2O2/c33-27-15-24(41-25-17-31(18-25)9-11-38-12-10-31)16-28(34)29(27)30-26-7-6-23(40-19-21-4-2-1-3-5-21)14-22(26)8-13-39(30)20-32(35,36)37/h1-7,14-16,25,30,38H,8-13,17-20H2
InChIKeyBICSZFFLEKVKIG-UHFFFAOYSA-N
MW572.62 g/mol
LogP6.96
Rot. Bonds7

About 1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 164924250) has the molecular formula C32H33F5N2O2 and a molecular weight of 572.62 g/mol. Its IUPAC name is 1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID164924250
Molecular FormulaC32H33F5N2O2
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESFc1cc(OC2CC3(CCNCC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)(F)F
InChIInChI=1S/C32H33F5N2O2/c33-27-15-24(41-25-17-31(18-25)9-11-38-12-10-31)16-28(34)29(27)30-26-7-6-23(40-19-21-4-2-1-3-5-21)14-22(26)8-13-39(30)20-32(35,36)37/h1-7,14-16,25,30,38H,8-13,17-20H2
InChIKeyBICSZFFLEKVKIG-UHFFFAOYSA-N
XLogP6.96
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(7-azaspiro[3.5]nonan-2-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-(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
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
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-(7-azaspiro[4.5]decan-3-yloxy)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164924546
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
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-[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
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
(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-[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 1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 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) is 1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is Fc1cc(OC2CC3(CCNCC3)C2)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)(F)F.
What is the InChIKey of 1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BICSZFFLEKVKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F5N2O2/c33-27-15-24(41-25-17-31(18-25)9-11-38-12-10-31)16-28(34)29(27)30-26-7-6-23(40-19-21-4-2-1-3-5-21)14-22(26)8-13-39(30)20-32(35,36)37/h1-7,14-16,25,30,38H,8-13,17-20H2.
What are the key properties of 1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 572.62 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-azaspiro[3.5]nonan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164924250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).