2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid

C20H13N3O3 — CID 150060540

IUPAC2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3
InChIInChI=1S/C20H13N3O3/c24-19-18-21-15(13-7-3-4-8-14(13)20(25)26)10-23(18)16-9-11-5-1-2-6-12(11)17(16)22-19/h1-8,10H,9H2,(H,22,24)(H,25,26)
InChIKeyDNEXXMGOLAOZSN-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.96
Rot. Bonds2

About 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid

2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid (PubChem CID 150060540) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid
PubChem CID150060540
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3
InChIInChI=1S/C20H13N3O3/c24-19-18-21-15(13-7-3-4-8-14(13)20(25)26)10-23(18)16-9-11-5-1-2-6-12(11)17(16)22-19/h1-8,10H,9H2,(H,22,24)(H,25,26)
InChIKeyDNEXXMGOLAOZSN-UHFFFAOYSA-N
XLogP2.96
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid?
The IUPAC name of 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid (CID 150060540) is 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid.
What is the SMILES notation for 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid?
The canonical SMILES for 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid is O=C(O)c1ccccc1-c1cn2c3c([nH]c(=O)c2n1)-c1ccccc1C3.
What is the InChIKey of 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid?
The InChIKey is DNEXXMGOLAOZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c24-19-18-21-15(13-7-3-4-8-14(13)20(25)26)10-23(18)16-9-11-5-1-2-6-12(11)17(16)22-19/h1-8,10H,9H2,(H,22,24)(H,25,26).
What are the key properties of 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid?
2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid has a molecular weight of 343.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid is sourced from PubChem (CID 150060540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).