6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C20H24N4O2 — CID 58673957

IUPAC6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCOc1nnc2c(n1)OC(C1CC=C(C)CC1)Nc1ccccc1-2
InChIInChI=1S/C20H24N4O2/c1-3-12-25-20-22-19-17(23-24-20)15-6-4-5-7-16(15)21-18(26-19)14-10-8-13(2)9-11-14/h4-8,14,18,21H,3,9-12H2,1-2H3
InChIKeySBNVEEJIXHMPIW-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.20
Rot. Bonds4

About 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 58673957) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID58673957
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCOc1nnc2c(n1)OC(C1CC=C(C)CC1)Nc1ccccc1-2
InChIInChI=1S/C20H24N4O2/c1-3-12-25-20-22-19-17(23-24-20)15-6-4-5-7-16(15)21-18(26-19)14-10-8-13(2)9-11-14/h4-8,14,18,21H,3,9-12H2,1-2H3
InChIKeySBNVEEJIXHMPIW-UHFFFAOYSA-N
XLogP4.20
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 58673957) is 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCOc1nnc2c(n1)OC(C1CC=C(C)CC1)Nc1ccccc1-2.
What is the InChIKey of 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is SBNVEEJIXHMPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-12-25-20-22-19-17(23-24-20)15-6-4-5-7-16(15)21-18(26-19)14-10-8-13(2)9-11-14/h4-8,14,18,21H,3,9-12H2,1-2H3.
What are the key properties of 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 352.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylcyclohex-3-en-1-yl)-3-propoxy-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 58673957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).