3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone

C21H20N4O2 — CID 125127131

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
SMILESO=C(c1nnn2c1CO[C@H](c1ccccc1)C2)N1CCc2ccccc2C1
InChIInChI=1S/C21H20N4O2/c26-21(24-11-10-15-6-4-5-9-17(15)12-24)20-18-14-27-19(13-25(18)23-22-20)16-7-2-1-3-8-16/h1-9,19H,10-14H2/t19-/m0/s1
InChIKeyLBMYEDNUJLYJCP-IBGZPJMESA-N
MW360.42 g/mol
LogP2.75
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone (PubChem CID 125127131) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
PubChem CID125127131
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone
SMILESO=C(c1nnn2c1CO[C@H](c1ccccc1)C2)N1CCc2ccccc2C1
InChIInChI=1S/C21H20N4O2/c26-21(24-11-10-15-6-4-5-9-17(15)12-24)20-18-14-27-19(13-25(18)23-22-20)16-7-2-1-3-8-16/h1-9,19H,10-14H2/t19-/m0/s1
InChIKeyLBMYEDNUJLYJCP-IBGZPJMESA-N
XLogP2.75
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone with MolForge

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Related Compounds

phenyl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053573
(2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053566
[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 87053561
(3,5-dimethylphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053575
2-phenoxy-1-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]ethanone
CID 87053549
[(6S)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 125128147
[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 125128148
(2-methoxyphenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053571
(5-methylthiophen-2-yl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053532
(5-chloro-2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053534
(2,5-difluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053538
(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid
CID 125127044

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone (CID 125127131) is 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone is O=C(c1nnn2c1CO[C@H](c1ccccc1)C2)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
The InChIKey is LBMYEDNUJLYJCP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O2/c26-21(24-11-10-15-6-4-5-9-17(15)12-24)20-18-14-27-19(13-25(18)23-22-20)16-7-2-1-3-8-16/h1-9,19H,10-14H2/t19-/m0/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone has a molecular weight of 360.42 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(6R)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]methanone is sourced from PubChem (CID 125127131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).