(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

C23H25F2N3O — CID 166511142

IUPAC(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
SMILESCN1CCC[C@]2(CN=C(N3CCc4ccccc4[C@@H]3c3cc(F)cc(F)c3)O2)C1
InChIInChI=1S/C23H25F2N3O/c1-27-9-4-8-23(15-27)14-26-22(29-23)28-10-7-16-5-2-3-6-20(16)21(28)17-11-18(24)13-19(25)12-17/h2-3,5-6,11-13,21H,4,7-10,14-15H2,1H3/t21-,23-/m0/s1
InChIKeySFDNMNMIYBGUHP-GMAHTHKFSA-N
MW397.47 g/mol
LogP3.76
Rot. Bonds1

About (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

(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 (PubChem CID 166511142) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166511142
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name(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
SMILESCN1CCC[C@]2(CN=C(N3CCc4ccccc4[C@@H]3c3cc(F)cc(F)c3)O2)C1
InChIInChI=1S/C23H25F2N3O/c1-27-9-4-8-23(15-27)14-26-22(29-23)28-10-7-16-5-2-3-6-20(16)21(28)17-11-18(24)13-19(25)12-17/h2-3,5-6,11-13,21H,4,7-10,14-15H2,1H3/t21-,23-/m0/s1
InChIKeySFDNMNMIYBGUHP-GMAHTHKFSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene
CID 175792666
N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine
CID 167275231
(4R)-7-fluoro-1'-methylspiro[3,4-dihydrochromene-2,3'-piperidine]-4-ol
CID 104951572
bis(2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-piperidin-4-yl-4,5-dihydro-1,3-oxazole);methyl thiohypofluorite;sulfane
CID 167623262
(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
(1-methylpiperidin-4-yl)methyl (1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397683
(5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(2R)-pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazole
CID 166511191
N-ethyl-1'-methylspiro[3,4-dihydrochromene-2,3'-piperidine]-4-amine
CID 114712286

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC[C@]2(CN=C(N3CCc4ccccc4[C@@H]3c3cc(F)cc(F)c3)O2)C1.
What is the InChIKey of (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?
The InChIKey is SFDNMNMIYBGUHP-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-27-9-4-8-23(15-27)14-26-22(29-23)28-10-7-16-5-2-3-6-20(16)21(28)17-11-18(24)13-19(25)12-17/h2-3,5-6,11-13,21H,4,7-10,14-15H2,1H3/t21-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.47 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166511142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).