3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid

C21H13NO4 — CID 1240028

IUPAC3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c1
InChIInChI=1S/C21H13NO4/c23-19-15-8-6-11-4-5-12-7-9-16(18(15)17(11)12)20(24)22(19)14-3-1-2-13(10-14)21(25)26/h1-3,6-10H,4-5H2,(H,25,26)
InChIKeyCSKUWLYZOBZIIE-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.44
Rot. Bonds2

About 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid

3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid (PubChem CID 1240028) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid.

Molecular Properties

Compound Name3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid
PubChem CID1240028
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c1
InChIInChI=1S/C21H13NO4/c23-19-15-8-6-11-4-5-12-7-9-16(18(15)17(11)12)20(24)22(19)14-3-1-2-13(10-14)21(25)26/h1-3,6-10H,4-5H2,(H,25,26)
InChIKeyCSKUWLYZOBZIIE-UHFFFAOYSA-N
XLogP3.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid?
The IUPAC name of 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid (CID 1240028) is 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid.
What is the SMILES notation for 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid?
The canonical SMILES for 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c1.
What is the InChIKey of 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid?
The InChIKey is CSKUWLYZOBZIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4/c23-19-15-8-6-11-4-5-12-7-9-16(18(15)17(11)12)20(24)22(19)14-3-1-2-13(10-14)21(25)26/h1-3,6-10H,4-5H2,(H,25,26).
What are the key properties of 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid?
3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid has a molecular weight of 343.34 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid is sourced from PubChem (CID 1240028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).