4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid

C26H21FN4O3 — CID 155285204

IUPAC4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3nc4cn[nH]c4cc23)cc1
InChIInChI=1S/C26H21FN4O3/c27-18-5-7-19(8-6-18)31-24(16-9-11-34-12-10-16)23(15-1-3-17(4-2-15)26(32)33)20-13-21-22(14-28-30-21)29-25(20)31/h1-8,13-14,16H,9-12H2,(H,28,30)(H,32,33)
InChIKeyFBCZGGPYBFEPGT-UHFFFAOYSA-N
MW456.48 g/mol
LogP5.30
Rot. Bonds4

About 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid

4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid (PubChem CID 155285204) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid
PubChem CID155285204
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3nc4cn[nH]c4cc23)cc1
InChIInChI=1S/C26H21FN4O3/c27-18-5-7-19(8-6-18)31-24(16-9-11-34-12-10-16)23(15-1-3-17(4-2-15)26(32)33)20-13-21-22(14-28-30-21)29-25(20)31/h1-8,13-14,16H,9-12H2,(H,28,30)(H,32,33)
InChIKeyFBCZGGPYBFEPGT-UHFFFAOYSA-N
XLogP5.30
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid (CID 155285204) is 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3nc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid?
The InChIKey is FBCZGGPYBFEPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c27-18-5-7-19(8-6-18)31-24(16-9-11-34-12-10-16)23(15-1-3-17(4-2-15)26(32)33)20-13-21-22(14-28-30-21)29-25(20)31/h1-8,13-14,16H,9-12H2,(H,28,30)(H,32,33).
What are the key properties of 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid?
4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid has a molecular weight of 456.48 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid is sourced from PubChem (CID 155285204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).