7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

C20H17N3O — CID 130345519

IUPAC7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCc1nnc2n1-c1cccc(C3=CCc4ccccc43)c1COC2
InChIInChI=1S/C20H17N3O/c1-13-21-22-20-12-24-11-18-16(7-4-8-19(18)23(13)20)17-10-9-14-5-2-3-6-15(14)17/h2-8,10H,9,11-12H2,1H3
InChIKeyHLHQWSSDQNXIPE-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.59
Rot. Bonds1

About 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (PubChem CID 130345519) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.

Molecular Properties

Compound Name7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
PubChem CID130345519
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCc1nnc2n1-c1cccc(C3=CCc4ccccc43)c1COC2
InChIInChI=1S/C20H17N3O/c1-13-21-22-20-12-24-11-18-16(7-4-8-19(18)23(13)20)17-10-9-14-5-2-3-6-15(14)17/h2-8,10H,9,11-12H2,1H3
InChIKeyHLHQWSSDQNXIPE-UHFFFAOYSA-N
XLogP3.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The IUPAC name of 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (CID 130345519) is 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.
What is the SMILES notation for 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The canonical SMILES for 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is Cc1nnc2n1-c1cccc(C3=CCc4ccccc43)c1COC2.
What is the InChIKey of 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The InChIKey is HLHQWSSDQNXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-13-21-22-20-12-24-11-18-16(7-4-8-19(18)23(13)20)17-10-9-14-5-2-3-6-15(14)17/h2-8,10H,9,11-12H2,1H3.
What are the key properties of 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine has a molecular weight of 315.38 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3H-inden-1-yl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is sourced from PubChem (CID 130345519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).