3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H18N4O2 — CID 58673302

IUPAC3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1nnc2c(n1)OC(C1=CC(C)c3ccccc31)Nc1ccccc1-2
InChIInChI=1S/C21H18N4O2/c1-12-11-16(14-8-4-3-7-13(12)14)19-22-17-10-6-5-9-15(17)18-20(27-19)23-21(26-2)25-24-18/h3-12,19,22H,1-2H3
InChIKeyWMRYQVFEXOWFMI-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.88
Rot. Bonds2

About 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 58673302) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID58673302
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1nnc2c(n1)OC(C1=CC(C)c3ccccc31)Nc1ccccc1-2
InChIInChI=1S/C21H18N4O2/c1-12-11-16(14-8-4-3-7-13(12)14)19-22-17-10-6-5-9-15(17)18-20(27-19)23-21(26-2)25-24-18/h3-12,19,22H,1-2H3
InChIKeyWMRYQVFEXOWFMI-UHFFFAOYSA-N
XLogP3.88
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 58673302) is 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1nnc2c(n1)OC(C1=CC(C)c3ccccc31)Nc1ccccc1-2.
What is the InChIKey of 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is WMRYQVFEXOWFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-12-11-16(14-8-4-3-7-13(12)14)19-22-17-10-6-5-9-15(17)18-20(27-19)23-21(26-2)25-24-18/h3-12,19,22H,1-2H3.
What are the key properties of 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 358.40 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-(3-methyl-3H-inden-1-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 58673302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).