4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid

C26H23FN4O3 — CID 155285207

IUPAC4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H23FN4O3/c1-26(2,14-34-3)23-21(15-4-6-16(7-5-15)25(32)33)22-20(12-17-13-28-30-24(17)29-22)31(23)19-10-8-18(27)9-11-19/h4-13H,14H2,1-3H3,(H,32,33)(H,28,29,30)
InChIKeyKVUBXMCHUHLNRP-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.33
Rot. Bonds6

About 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid

4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid (PubChem CID 155285207) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid.

Molecular Properties

Compound Name4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid
PubChem CID155285207
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H23FN4O3/c1-26(2,14-34-3)23-21(15-4-6-16(7-5-15)25(32)33)22-20(12-17-13-28-30-24(17)29-22)31(23)19-10-8-18(27)9-11-19/h4-13H,14H2,1-3H3,(H,32,33)(H,28,29,30)
InChIKeyKVUBXMCHUHLNRP-UHFFFAOYSA-N
XLogP5.33
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid?
The IUPAC name of 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid (CID 155285207) is 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid.
What is the SMILES notation for 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid?
The canonical SMILES for 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2nc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid?
The InChIKey is KVUBXMCHUHLNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-26(2,14-34-3)23-21(15-4-6-16(7-5-15)25(32)33)22-20(12-17-13-28-30-24(17)29-22)31(23)19-10-8-18(27)9-11-19/h4-13H,14H2,1-3H3,(H,32,33)(H,28,29,30).
What are the key properties of 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid?
4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid has a molecular weight of 458.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoic acid is sourced from PubChem (CID 155285207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).