(13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene

C18H22N2O2 — CID 71453989

IUPAC(13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene
SMILESCn1c2cnc1OCC/C=C\CCCCOc1ccccc1-2
InChIInChI=1S/C18H22N2O2/c1-20-16-14-19-18(20)22-13-9-5-3-2-4-8-12-21-17-11-7-6-10-15(16)17/h3,5-7,10-11,14H,2,4,8-9,12-13H2,1H3/b5-3-
InChIKeyAGLKQNJMUAORON-HYXAFXHYSA-N
MW298.39 g/mol
LogP3.97
Rot. Bonds

About (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene

(13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene (PubChem CID 71453989) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene.

Molecular Properties

Compound Name(13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene
PubChem CID71453989
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene
SMILESCn1c2cnc1OCC/C=C\CCCCOc1ccccc1-2
InChIInChI=1S/C18H22N2O2/c1-20-16-14-19-18(20)22-13-9-5-3-2-4-8-12-21-17-11-7-6-10-15(16)17/h3,5-7,10-11,14H,2,4,8-9,12-13H2,1H3/b5-3-
InChIKeyAGLKQNJMUAORON-HYXAFXHYSA-N
XLogP3.97
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene?
The IUPAC name of (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene (CID 71453989) is (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene.
What is the SMILES notation for (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene?
The canonical SMILES for (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene is Cn1c2cnc1OCC/C=C\CCCCOc1ccccc1-2.
What is the InChIKey of (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene?
The InChIKey is AGLKQNJMUAORON-HYXAFXHYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-20-16-14-19-18(20)22-13-9-5-3-2-4-8-12-21-17-11-7-6-10-15(16)17/h3,5-7,10-11,14H,2,4,8-9,12-13H2,1H3/b5-3-.
What are the key properties of (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene?
(13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene has a molecular weight of 298.39 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-21-methyl-8,17-dioxa-19,21-diazatricyclo[16.2.1.02,7]henicosa-1(20),2,4,6,13,18-hexaene is sourced from PubChem (CID 71453989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).