8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

C21H19NO3 — CID 51360695

IUPAC8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)C1CCC3O1
InChIInChI=1S/C21H19NO3/c1-22-7-6-13-14(12-2-3-17-19(10-12)24-9-8-23-17)11-15-16-4-5-18(25-16)20(15)21(13)22/h2-3,6-7,10-11,16,18H,4-5,8-9H2,1H3
InChIKeyWMRMXAAAFUQIBY-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.52
Rot. Bonds1

About 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-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-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (PubChem CID 51360695) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-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-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
PubChem CID51360695
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)C1CCC3O1
InChIInChI=1S/C21H19NO3/c1-22-7-6-13-14(12-2-3-17-19(10-12)24-9-8-23-17)11-15-16-4-5-18(25-16)20(15)21(13)22/h2-3,6-7,10-11,16,18H,4-5,8-9H2,1H3
InChIKeyWMRMXAAAFUQIBY-UHFFFAOYSA-N
XLogP4.52
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-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-14-oxa-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-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (CID 51360695) is 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-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-14-oxa-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-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is Cn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)C1CCC3O1.
What is the InChIKey of 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The InChIKey is WMRMXAAAFUQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-22-7-6-13-14(12-2-3-17-19(10-12)24-9-8-23-17)11-15-16-4-5-18(25-16)20(15)21(13)22/h2-3,6-7,10-11,16,18H,4-5,8-9H2,1H3.
What are the key properties of 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-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-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene has a molecular weight of 333.39 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is sourced from PubChem (CID 51360695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).