(5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

C23H25F2N3O — CID 166511202

IUPAC(5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCN1CCC[C@@]2(CC(N3CCc4ccccc4[C@@H]3c3ccc(F)c(F)c3)=NO2)C1
InChIInChI=1S/C23H25F2N3O/c1-27-11-4-10-23(15-27)14-21(26-29-23)28-12-9-16-5-2-3-6-18(16)22(28)17-7-8-19(24)20(25)13-17/h2-3,5-8,13,22H,4,9-12,14-15H2,1H3/t22-,23+/m0/s1
InChIKeyDMLPIXUVHHNOPF-XZOQPEGZSA-N
MW397.47 g/mol
LogP4.11
Rot. Bonds1

About (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

(5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (PubChem CID 166511202) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name(5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
PubChem CID166511202
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name(5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCN1CCC[C@@]2(CC(N3CCc4ccccc4[C@@H]3c3ccc(F)c(F)c3)=NO2)C1
InChIInChI=1S/C23H25F2N3O/c1-27-11-4-10-23(15-27)14-21(26-29-23)28-12-9-16-5-2-3-6-18(16)22(28)17-7-8-19(24)20(25)13-17/h2-3,5-8,13,22H,4,9-12,14-15H2,1H3/t22-,23+/m0/s1
InChIKeyDMLPIXUVHHNOPF-XZOQPEGZSA-N
XLogP4.11
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene with MolForge

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Related Compounds

(5R)-2-[(1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 166511142
(5R)-2-[(1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 166511233
(5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 156731741
(1-methylpiperidin-4-yl)methyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;(1-methylpiperidin-4-yl)methyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167541739
1-azabicyclo[2.2.2]octan-4-ylmethyl (1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167699770
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-difluorophenyl)methanone
CID 46095608
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095527
(3S)-2'-[(1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 166511146
2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167547901
(4S)-4-(1-azabicyclo[2.2.2]octan-4-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4,5-dihydro-1,3-oxazole
CID 166511124
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 167608581

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The IUPAC name of (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (CID 166511202) is (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is CN1CCC[C@@]2(CC(N3CCc4ccccc4[C@@H]3c3ccc(F)c(F)c3)=NO2)C1.
What is the InChIKey of (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The InChIKey is DMLPIXUVHHNOPF-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-27-11-4-10-23(15-27)14-21(26-29-23)28-12-9-16-5-2-3-6-18(16)22(28)17-7-8-19(24)20(25)13-17/h2-3,5-8,13,22H,4,9-12,14-15H2,1H3/t22-,23+/m0/s1.
What are the key properties of (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
(5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene has a molecular weight of 397.47 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 166511202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).