tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene

C61H56F4N12O4 — CID 167688790

About tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene

tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene (PubChem CID 167688790) has the molecular formula C61H56F4N12O4 and a molecular weight of 1097.19 g/mol. Its IUPAC name is tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene.

Molecular Properties

• Compound Name: tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
• PubChem CID: 167688790
• Molecular Formula: C61H56F4N12O4
• Molecular Weight: 1097.19 g/mol
• Exact Mass: 1096.45
• IUPAC Name: tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
• SMILES: COc1ccc(Cn2ncc3c2-c2cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cnc2N=C(c2c(F)cccc2F)N3)cc1.COc1ccc(Cn2ncc3c2-c2cc(C4=CCNCC4)cnc2N=C(c2c(F)cccc2F)N3)cc1
• InChI: InChI=1S/C33H32F2N6O3.C28H24F2N6O/c1-33(2,3)44-32(42)40-14-12-21(13-15-40)22-16-24-29-27(18-37-41(29)19-20-8-10-23(43-4)11-9-20)38-31(39-30(24)36-17-22)28-25(34)6-5-7-26(28)35;1-37-20-7-5-17(6-8-20)16-36-26-21-13-19(18-9-11-31-12-10-18)14-32-27(21)35-28(34-24(26)15-33-36)25-22(29)3-2-4-23(25)30/h5-12,16-18H,13-15,19H2,1-4H3,(H,36,38,39);2-9,13-15,31H,10-12,16H2,1H3,(H,32,34,35)
• InChIKey: WPODZXKFZZBHBJ-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 170.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.19
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?

The IUPAC name of tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene (CID 167688790) is tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene.

What is the SMILES notation for tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?

The canonical SMILES for tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene is COc1ccc(Cn2ncc3c2-c2cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cnc2N=C(c2c(F)cccc2F)N3)cc1.COc1ccc(Cn2ncc3c2-c2cc(C4=CCNCC4)cnc2N=C(c2c(F)cccc2F)N3)cc1.

What is the InChIKey of tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?

The InChIKey is WPODZXKFZZBHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O3.C28H24F2N6O/c1-33(2,3)44-32(42)40-14-12-21(13-15-40)22-16-24-29-27(18-37-41(29)19-20-8-10-23(43-4)11-9-20)38-31(39-30(24)36-17-22)28-25(34)6-5-7-26(28)35;1-37-20-7-5-17(6-8-20)16-36-26-21-13-19(18-9-11-31-12-10-18)14-32-27(21)35-28(34-24(26)15-33-36)25-22(29)3-2-4-23(25)30/h5-12,16-18H,13-15,19H2,1-4H3,(H,36,38,39);2-9,13-15,31H,10-12,16H2,1H3,(H,32,34,35).

What are the key properties of tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?

tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene has a molecular weight of 1097.19 g/mol, XLogP of 11.97, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaen-13-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-13-(1,2,3,6-tetrahydropyridin-4-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene is sourced from PubChem (CID 167688790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).