4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid

C22H16FN3O2 — CID 118274409

IUPAC4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid
SMILESCN1Cc2c(-c3ccc(C(=O)O)cc3)[nH]c3nccc(c23)-c2cc(F)ccc21
InChIInChI=1S/C22H16FN3O2/c1-26-11-17-19-15(16-10-14(23)6-7-18(16)26)8-9-24-21(19)25-20(17)12-2-4-13(5-3-12)22(27)28/h2-10H,11H2,1H3,(H,24,25)(H,27,28)
InChIKeyZCRCJNNWANICIL-UHFFFAOYSA-N
MW373.39 g/mol
LogP4.68
Rot. Bonds2

About 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid

4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid (PubChem CID 118274409) has the molecular formula C22H16FN3O2 and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid
PubChem CID118274409
Molecular FormulaC22H16FN3O2
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Name4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid
SMILESCN1Cc2c(-c3ccc(C(=O)O)cc3)[nH]c3nccc(c23)-c2cc(F)ccc21
InChIInChI=1S/C22H16FN3O2/c1-26-11-17-19-15(16-10-14(23)6-7-18(16)26)8-9-24-21(19)25-20(17)12-2-4-13(5-3-12)22(27)28/h2-10H,11H2,1H3,(H,24,25)(H,27,28)
InChIKeyZCRCJNNWANICIL-UHFFFAOYSA-N
XLogP4.68
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid?
The IUPAC name of 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid (CID 118274409) is 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid.
What is the SMILES notation for 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid?
The canonical SMILES for 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid is CN1Cc2c(-c3ccc(C(=O)O)cc3)[nH]c3nccc(c23)-c2cc(F)ccc21.
What is the InChIKey of 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid?
The InChIKey is ZCRCJNNWANICIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2/c1-26-11-17-19-15(16-10-14(23)6-7-18(16)26)8-9-24-21(19)25-20(17)12-2-4-13(5-3-12)22(27)28/h2-10H,11H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid?
4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid has a molecular weight of 373.39 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)benzoic acid is sourced from PubChem (CID 118274409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).