4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid

C17H14N6O3 — CID 66496622

IUPAC4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid
SMILESO=C(O)CCCn1cnc2c(nnc3c(-c4ccccc4)cnn32)c1=O
InChIInChI=1S/C17H14N6O3/c24-13(25)7-4-8-22-10-18-16-14(17(22)26)20-21-15-12(9-19-23(15)16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,24,25)
InChIKeyCJLHZMVAXPRSLW-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.37
Rot. Bonds5

About 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid

4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid (PubChem CID 66496622) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid.

Molecular Properties

Compound Name4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid
PubChem CID66496622
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid
SMILESO=C(O)CCCn1cnc2c(nnc3c(-c4ccccc4)cnn32)c1=O
InChIInChI=1S/C17H14N6O3/c24-13(25)7-4-8-22-10-18-16-14(17(22)26)20-21-15-12(9-19-23(15)16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,24,25)
InChIKeyCJLHZMVAXPRSLW-UHFFFAOYSA-N
XLogP1.37
TPSA115.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid with MolForge

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Related Compounds

11-[(2-chlorophenyl)methyl]-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496674
5-phenyl-11-(pyridin-2-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496651
5-(4-chlorophenyl)-11-(2-hydroxyethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496839
11-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496524
5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496872
4-[5-(4-chlorophenyl)-4-(methoxymethyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]butanoic acid
CID 66497183
5-(4-chlorophenyl)-11-(pyridin-2-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496873
5-(4-chlorophenyl)-11-[2-(1H-indol-3-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496849
4-(methoxymethyl)-11-pentyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496568
11-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496937
2-[5-(4-chlorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-3-sulfanylpropanoic acid
CID 66496841
11-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-(4-chlorophenyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496864

Frequently Asked Questions

What is the IUPAC name of 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid?
The IUPAC name of 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid (CID 66496622) is 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid.
What is the SMILES notation for 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid?
The canonical SMILES for 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid is O=C(O)CCCn1cnc2c(nnc3c(-c4ccccc4)cnn32)c1=O.
What is the InChIKey of 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid?
The InChIKey is CJLHZMVAXPRSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3/c24-13(25)7-4-8-22-10-18-16-14(17(22)26)20-21-15-12(9-19-23(15)16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,24,25).
What are the key properties of 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid?
4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid has a molecular weight of 350.34 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid is sourced from PubChem (CID 66496622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).