2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C16H18N4O3 — CID 23081431

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(CN2CCc3ccccc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H18N4O3/c1-16(11-19-9-14(20(21)22)17-15(19)23-16)10-18-7-6-12-4-2-3-5-13(12)8-18/h2-5,9H,6-8,10-11H2,1H3
InChIKeyNTWWPBRKUWBTPH-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.00
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 23081431) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID23081431
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(CN2CCc3ccccc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H18N4O3/c1-16(11-19-9-14(20(21)22)17-15(19)23-16)10-18-7-6-12-4-2-3-5-13(12)8-18/h2-5,9H,6-8,10-11H2,1H3
InChIKeyNTWWPBRKUWBTPH-UHFFFAOYSA-N
XLogP2.00
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 23081431) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is CC1(CN2CCc3ccccc3C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is NTWWPBRKUWBTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-16(11-19-9-14(20(21)22)17-15(19)23-16)10-18-7-6-12-4-2-3-5-13(12)8-18/h2-5,9H,6-8,10-11H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 314.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 23081431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).