5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene

C16H15NO3 — CID 164608809

IUPAC5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene
SMILESCOc1ccc2c(c1)Cc1cc3c(cc1NC2)OCO3
InChIInChI=1S/C16H15NO3/c1-18-13-3-2-10-8-17-14-7-16-15(19-9-20-16)6-12(14)4-11(10)5-13/h2-3,5-7,17H,4,8-9H2,1H3
InChIKeyGUKFTTQHWZIGIT-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.94
Rot. Bonds1

About 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene

5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene (PubChem CID 164608809) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene.

Molecular Properties

Compound Name5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene
PubChem CID164608809
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene
SMILESCOc1ccc2c(c1)Cc1cc3c(cc1NC2)OCO3
InChIInChI=1S/C16H15NO3/c1-18-13-3-2-10-8-17-14-7-16-15(19-9-20-16)6-12(14)4-11(10)5-13/h2-3,5-7,17H,4,8-9H2,1H3
InChIKeyGUKFTTQHWZIGIT-UHFFFAOYSA-N
XLogP2.94
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene?
The IUPAC name of 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene (CID 164608809) is 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene.
What is the SMILES notation for 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene?
The canonical SMILES for 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene is COc1ccc2c(c1)Cc1cc3c(cc1NC2)OCO3.
What is the InChIKey of 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene?
The InChIKey is GUKFTTQHWZIGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-18-13-3-2-10-8-17-14-7-16-15(19-9-20-16)6-12(14)4-11(10)5-13/h2-3,5-7,17H,4,8-9H2,1H3.
What are the key properties of 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene?
5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene has a molecular weight of 269.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaene is sourced from PubChem (CID 164608809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).