5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene

C16H13NO2 — CID 16747761

IUPAC5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene
SMILESCC1(C)C=Cc2c(ccc3oc4ccncc4c23)O1
InChIInChI=1S/C16H13NO2/c1-16(2)7-5-10-13(19-16)3-4-14-15(10)11-9-17-8-6-12(11)18-14/h3-9H,1-2H3
InChIKeyXQNKCNMRGMUKKH-UHFFFAOYSA-N
MW251.28 g/mol
LogP4.17
Rot. Bonds

About 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene

5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene (PubChem CID 16747761) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene.

Molecular Properties

Compound Name5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene
PubChem CID16747761
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene
SMILESCC1(C)C=Cc2c(ccc3oc4ccncc4c23)O1
InChIInChI=1S/C16H13NO2/c1-16(2)7-5-10-13(19-16)3-4-14-15(10)11-9-17-8-6-12(11)18-14/h3-9H,1-2H3
InChIKeyXQNKCNMRGMUKKH-UHFFFAOYSA-N
XLogP4.17
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene?
The IUPAC name of 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene (CID 16747761) is 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene.
What is the SMILES notation for 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene?
The canonical SMILES for 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene is CC1(C)C=Cc2c(ccc3oc4ccncc4c23)O1.
What is the InChIKey of 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene?
The InChIKey is XQNKCNMRGMUKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-16(2)7-5-10-13(19-16)3-4-14-15(10)11-9-17-8-6-12(11)18-14/h3-9H,1-2H3.
What are the key properties of 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene?
5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene has a molecular weight of 251.28 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6,11-dioxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,8,12(17),13,15-heptaene is sourced from PubChem (CID 16747761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).