5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole

C23H20N4O5 — CID 3577631

IUPAC5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(c1ccc3nonc3c1[N+](=O)[O-])CC2
InChIInChI=1S/C23H20N4O5/c1-30-19-12-15-10-11-26(18-9-8-17-21(25-32-24-17)23(18)27(28)29)22(14-6-4-3-5-7-14)16(15)13-20(19)31-2/h3-9,12-13,22H,10-11H2,1-2H3
InChIKeyOQGIBZNITWSTRF-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.30
Rot. Bonds5

About 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole

5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole (PubChem CID 3577631) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole
PubChem CID3577631
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(c1ccc3nonc3c1[N+](=O)[O-])CC2
InChIInChI=1S/C23H20N4O5/c1-30-19-12-15-10-11-26(18-9-8-17-21(25-32-24-17)23(18)27(28)29)22(14-6-4-3-5-7-14)16(15)13-20(19)31-2/h3-9,12-13,22H,10-11H2,1-2H3
InChIKeyOQGIBZNITWSTRF-UHFFFAOYSA-N
XLogP4.30
TPSA103.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole (CID 3577631) is 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole is COc1cc2c(cc1OC)C(c1ccccc1)N(c1ccc3nonc3c1[N+](=O)[O-])CC2.
What is the InChIKey of 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is OQGIBZNITWSTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-30-19-12-15-10-11-26(18-9-8-17-21(25-32-24-17)23(18)27(28)29)22(14-6-4-3-5-7-14)16(15)13-20(19)31-2/h3-9,12-13,22H,10-11H2,1-2H3.
What are the key properties of 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole?
5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 432.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 3577631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).