8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

C22H21NO2 — CID 51360675

IUPAC8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)C1CCC3C1
InChIInChI=1S/C22H21NO2/c1-23-7-6-16-17(14-4-5-19-20(11-14)25-9-8-24-19)12-18-13-2-3-15(10-13)21(18)22(16)23/h4-7,11-13,15H,2-3,8-10H2,1H3
InChIKeyKPIWGUPVLCXABH-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.98
Rot. Bonds1

About 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (PubChem CID 51360675) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.

Molecular Properties

Compound Name8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
PubChem CID51360675
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)C1CCC3C1
InChIInChI=1S/C22H21NO2/c1-23-7-6-16-17(14-4-5-19-20(11-14)25-9-8-24-19)12-18-13-2-3-15(10-13)21(18)22(16)23/h4-7,11-13,15H,2-3,8-10H2,1H3
InChIKeyKPIWGUPVLCXABH-UHFFFAOYSA-N
XLogP4.98
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (CID 51360675) is 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.
What is the SMILES notation for 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The canonical SMILES for 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is Cn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)C1CCC3C1.
What is the InChIKey of 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The InChIKey is KPIWGUPVLCXABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-23-7-6-16-17(14-4-5-19-20(11-14)25-9-8-24-19)12-18-13-2-3-15(10-13)21(18)22(16)23/h4-7,11-13,15H,2-3,8-10H2,1H3.
What are the key properties of 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene has a molecular weight of 331.42 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is sourced from PubChem (CID 51360675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).