6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one

C21H23NO5 — CID 15559220

IUPAC6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one
SMILESCOc1cc2c(cc1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
InChIInChI=1S/C21H23NO5/c1-22-5-4-13-7-20-21(27-12-26-20)10-16(13)17(23)6-14-8-18(24-2)19(25-3)9-15(14)11-22/h7-10H,4-6,11-12H2,1-3H3
InChIKeyAGSOWAZSCZVVDU-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.85
Rot. Bonds2

About 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one

6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one (PubChem CID 15559220) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one.

Molecular Properties

Compound Name6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one
PubChem CID15559220
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one
SMILESCOc1cc2c(cc1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
InChIInChI=1S/C21H23NO5/c1-22-5-4-13-7-20-21(27-12-26-20)10-16(13)17(23)6-14-8-18(24-2)19(25-3)9-15(14)11-22/h7-10H,4-6,11-12H2,1-3H3
InChIKeyAGSOWAZSCZVVDU-UHFFFAOYSA-N
XLogP2.85
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one?
The IUPAC name of 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one (CID 15559220) is 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one.
What is the SMILES notation for 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one?
The canonical SMILES for 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one is COc1cc2c(cc1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3.
What is the InChIKey of 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one?
The InChIKey is AGSOWAZSCZVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-22-5-4-13-7-20-21(27-12-26-20)10-16(13)17(23)6-14-8-18(24-2)19(25-3)9-15(14)11-22/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one?
6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one has a molecular weight of 369.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4,6,8,14,16(20)-hexaen-2-one is sourced from PubChem (CID 15559220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).