4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one

C17H17N3O3 — CID 4309119

IUPAC4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one
SMILESCOc1cc2c(cc1OC)C1Cc3ncncc3C(=O)N1CC2
InChIInChI=1S/C17H17N3O3/c1-22-15-5-10-3-4-20-14(11(10)6-16(15)23-2)7-13-12(17(20)21)8-18-9-19-13/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyBQAIMIXCPBEADV-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.79
Rot. Bonds2

About 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one

4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one (PubChem CID 4309119) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one.

Molecular Properties

Compound Name4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one
PubChem CID4309119
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one
SMILESCOc1cc2c(cc1OC)C1Cc3ncncc3C(=O)N1CC2
InChIInChI=1S/C17H17N3O3/c1-22-15-5-10-3-4-20-14(11(10)6-16(15)23-2)7-13-12(17(20)21)8-18-9-19-13/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyBQAIMIXCPBEADV-UHFFFAOYSA-N
XLogP1.79
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one?
The IUPAC name of 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one (CID 4309119) is 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one.
What is the SMILES notation for 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one?
The canonical SMILES for 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one is COc1cc2c(cc1OC)C1Cc3ncncc3C(=O)N1CC2.
What is the InChIKey of 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one?
The InChIKey is BQAIMIXCPBEADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-22-15-5-10-3-4-20-14(11(10)6-16(15)23-2)7-13-12(17(20)21)8-18-9-19-13/h5-6,8-9,14H,3-4,7H2,1-2H3.
What are the key properties of 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one?
4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one has a molecular weight of 311.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-10,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-11-one is sourced from PubChem (CID 4309119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).