6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate

C51H50F2N2O6 — CID 159060506

About 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate

6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate (PubChem CID 159060506) has the molecular formula C51H50F2N2O6 and a molecular weight of 824.96 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate
• PubChem CID: 159060506
• Molecular Formula: C51H50F2N2O6
• Molecular Weight: 824.96 g/mol
• Exact Mass: 824.36
• IUPAC Name: 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCCc1cc(C(=O)O)ccc1-2.COC(=O)c1ccc2c(c1)CCCc1c-2nc(C(C)C)c(CO)c1-c1ccc(F)cc1
• InChI: InChI=1S/C26H26FNO3.C25H24FNO3/c1-15(2)24-22(14-29)23(16-7-10-19(27)11-8-16)21-6-4-5-17-13-18(26(30)31-3)9-12-20(17)25(21)28-24;1-14(2)23-21(13-28)22(15-6-9-18(26)10-7-15)20-5-3-4-16-12-17(25(29)30)8-11-19(16)24(20)27-23/h7-13,15,29H,4-6,14H2,1-3H3;6-12,14,28H,3-5,13H2,1-2H3,(H,29,30)
• InChIKey: JYKCWWQEVCQMTP-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 129.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.96
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate?

The IUPAC name of 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate (CID 159060506) is 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate.

What is the SMILES notation for 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate?

The canonical SMILES for 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO)CCCc1cc(C(=O)O)ccc1-2.COC(=O)c1ccc2c(c1)CCCc1c-2nc(C(C)C)c(CO)c1-c1ccc(F)cc1.

What is the InChIKey of 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate?

The InChIKey is JYKCWWQEVCQMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3.C25H24FNO3/c1-15(2)24-22(14-29)23(16-7-10-19(27)11-8-16)21-6-4-5-17-13-18(26(30)31-3)9-12-20(17)25(21)28-24;1-14(2)23-21(13-28)22(15-6-9-18(26)10-7-15)20-5-3-4-16-12-17(25(29)30)8-11-19(16)24(20)27-23/h7-13,15,29H,4-6,14H2,1-3H3;6-12,14,28H,3-5,13H2,1-2H3,(H,29,30).

What are the key properties of 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate?

6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate has a molecular weight of 824.96 g/mol, XLogP of 10.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate is sourced from PubChem (CID 159060506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).