methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

C24H21FN6O4 — CID 66503312

About methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (PubChem CID 66503312) has the molecular formula C24H21FN6O4 and a molecular weight of 476.47 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
• PubChem CID: 66503312
• Molecular Formula: C24H21FN6O4
• Molecular Weight: 476.47 g/mol
• Exact Mass: 476.16
• IUPAC Name: methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
• SMILES: COCc1nn2c(nnc3c(CC(=O)OC)nn(-c4ccc(F)cc4)c32)c1-c1cccc(OC)c1
• InChI: InChI=1S/C24H21FN6O4/c1-33-13-19-21(14-5-4-6-17(11-14)34-2)23-27-26-22-18(12-20(32)35-3)28-30(24(22)31(23)29-19)16-9-7-15(25)8-10-16/h4-11H,12-13H2,1-3H3
• InChIKey: GXSULFCBLFIICV-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 105.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?

The IUPAC name of methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (CID 66503312) is methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?

The canonical SMILES for methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is COCc1nn2c(nnc3c(CC(=O)OC)nn(-c4ccc(F)cc4)c32)c1-c1cccc(OC)c1.

What is the InChIKey of methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?

The InChIKey is GXSULFCBLFIICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O4/c1-33-13-19-21(14-5-4-6-17(11-14)34-2)23-27-26-22-18(12-20(32)35-3)28-30(24(22)31(23)29-19)16-9-7-15(25)8-10-16/h4-11H,12-13H2,1-3H3.

What are the key properties of methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?

methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate has a molecular weight of 476.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(4-fluorophenyl)-11-(methoxymethyl)-10-(3-methoxyphenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is sourced from PubChem (CID 66503312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).