2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene

C21H23N3O — CID 175792666

IUPAC2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene
SMILESc1ccc([C@H]2c3ccccc3CCN2C2=NCC3(CCNC3)O2)cc1
InChIInChI=1S/C21H23N3O/c1-2-7-17(8-3-1)19-18-9-5-4-6-16(18)10-13-24(19)20-23-15-21(25-20)11-12-22-14-21/h1-9,19,22H,10-15H2/t19-,21?/m0/s1
InChIKeyTZKGQVFRWRLDLD-ZQRQZVKFSA-N
MW333.44 g/mol
LogP2.75
Rot. Bonds1

About 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene

2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene (PubChem CID 175792666) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene.

Molecular Properties

Compound Name2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene
PubChem CID175792666
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene
SMILESc1ccc([C@H]2c3ccccc3CCN2C2=NCC3(CCNC3)O2)cc1
InChIInChI=1S/C21H23N3O/c1-2-7-17(8-3-1)19-18-9-5-4-6-16(18)10-13-24(19)20-23-15-21(25-20)11-12-22-14-21/h1-9,19,22H,10-15H2/t19-,21?/m0/s1
InChIKeyTZKGQVFRWRLDLD-ZQRQZVKFSA-N
XLogP2.75
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride
CID 167678833
(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
(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
(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
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
(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
spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4,5-diol
CID 82045927
[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 155391489
(2S)-spiro[3,4-dihydrochromene-2,3'-piperidine]
CID 129406410
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene?
The IUPAC name of 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene (CID 175792666) is 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene.
What is the SMILES notation for 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene?
The canonical SMILES for 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene is c1ccc([C@H]2c3ccccc3CCN2C2=NCC3(CCNC3)O2)cc1.
What is the InChIKey of 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene?
The InChIKey is TZKGQVFRWRLDLD-ZQRQZVKFSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-7-17(8-3-1)19-18-9-5-4-6-16(18)10-13-24(19)20-23-15-21(25-20)11-12-22-14-21/h1-9,19,22H,10-15H2/t19-,21?/m0/s1.
What are the key properties of 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene?
2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene has a molecular weight of 333.44 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene is sourced from PubChem (CID 175792666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).