18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid

C20H19NO3 — CID 70509798

IUPAC18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid
SMILESCN1CCC2=C(CC1)c1cc(C(=O)O)ccc1Oc1ccccc12
InChIInChI=1S/C20H19NO3/c1-21-10-8-14-15(9-11-21)17-12-13(20(22)23)6-7-19(17)24-18-5-3-2-4-16(14)18/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyDIZOGSIBDWNKJM-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.13
Rot. Bonds1

About 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid

18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid (PubChem CID 70509798) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid.

Molecular Properties

Compound Name18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid
PubChem CID70509798
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid
SMILESCN1CCC2=C(CC1)c1cc(C(=O)O)ccc1Oc1ccccc12
InChIInChI=1S/C20H19NO3/c1-21-10-8-14-15(9-11-21)17-12-13(20(22)23)6-7-19(17)24-18-5-3-2-4-16(14)18/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyDIZOGSIBDWNKJM-UHFFFAOYSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid?
The IUPAC name of 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid (CID 70509798) is 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid.
What is the SMILES notation for 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid?
The canonical SMILES for 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid is CN1CCC2=C(CC1)c1cc(C(=O)O)ccc1Oc1ccccc12.
What is the InChIKey of 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid?
The InChIKey is DIZOGSIBDWNKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-21-10-8-14-15(9-11-21)17-12-13(20(22)23)6-7-19(17)24-18-5-3-2-4-16(14)18/h2-7,12H,8-11H2,1H3,(H,22,23).
What are the key properties of 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid?
18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carboxylic acid is sourced from PubChem (CID 70509798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).