6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C21H15NO2 — CID 170838380

IUPAC6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESCOc1ccc2c(c1)nc(C)c1oc3ccc4ccccc4c3c12
InChIInChI=1S/C21H15NO2/c1-12-21-20(16-9-8-14(23-2)11-17(16)22-12)19-15-6-4-3-5-13(15)7-10-18(19)24-21/h3-11H,1-2H3
InChIKeyWWPQDZGOBSDFFY-UHFFFAOYSA-N
MW313.36 g/mol
LogP5.60
Rot. Bonds1

About 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 170838380) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID170838380
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESCOc1ccc2c(c1)nc(C)c1oc3ccc4ccccc4c3c12
InChIInChI=1S/C21H15NO2/c1-12-21-20(16-9-8-14(23-2)11-17(16)22-12)19-15-6-4-3-5-13(15)7-10-18(19)24-21/h3-11H,1-2H3
InChIKeyWWPQDZGOBSDFFY-UHFFFAOYSA-N
XLogP5.60
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 170838380) is 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is COc1ccc2c(c1)nc(C)c1oc3ccc4ccccc4c3c12.
What is the InChIKey of 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is WWPQDZGOBSDFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c1-12-21-20(16-9-8-14(23-2)11-17(16)22-12)19-15-6-4-3-5-13(15)7-10-18(19)24-21/h3-11H,1-2H3.
What are the key properties of 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 313.36 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-10-methyl-12-oxa-9-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 170838380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).