10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene

C41H38F2N10 — CID 170107668

About 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene

10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene (PubChem CID 170107668) has the molecular formula C41H38F2N10 and a molecular weight of 708.82 g/mol. Its IUPAC name is 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene.

Molecular Properties

• Compound Name: 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene
• PubChem CID: 170107668
• Molecular Formula: C41H38F2N10
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.32
• IUPAC Name: 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene
• SMILES: Cc1cc(F)ccc1-n1ncc2c(N3CC4CC3CN(C)n3c(C)nc5cc(F)cc(c53)-c3cccc(n3)N4)nc3c(c21)CN(Cc1ccccc1)C3
• InChI: InChI=1S/C41H38F2N10/c1-24-14-27(42)12-13-37(24)52-39-32(18-44-52)41(48-36-23-50(22-33(36)39)19-26-8-5-4-6-9-26)51-20-29-17-30(51)21-49(3)53-25(2)45-35-16-28(43)15-31(40(35)53)34-10-7-11-38(46-29)47-34/h4-16,18,29-30H,17,19-23H2,1-3H3,(H,46,47)
• InChIKey: VPIYHPVIWZOWFJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 83.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene?

The IUPAC name of 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene (CID 170107668) is 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene.

What is the SMILES notation for 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene?

The canonical SMILES for 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene is Cc1cc(F)ccc1-n1ncc2c(N3CC4CC3CN(C)n3c(C)nc5cc(F)cc(c53)-c3cccc(n3)N4)nc3c(c21)CN(Cc1ccccc1)C3.

What is the InChIKey of 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene?

The InChIKey is VPIYHPVIWZOWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N10/c1-24-14-27(42)12-13-37(24)52-39-32(18-44-52)41(48-36-23-50(22-33(36)39)19-26-8-5-4-6-9-26)51-20-29-17-30(51)21-49(3)53-25(2)45-35-16-28(43)15-31(40(35)53)34-10-7-11-38(46-29)47-34/h4-16,18,29-30H,17,19-23H2,1-3H3,(H,46,47).

What are the key properties of 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene?

10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene has a molecular weight of 708.82 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[11-benzyl-3-(4-fluoro-2-methylphenyl)-3,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraen-7-yl]-19-fluoro-13,15-dimethyl-7,10,13,14,16,23-hexazapentacyclo[12.6.1.12,6.18,11.017,21]tricosa-1(21),2(23),3,5,15,17,19-heptaene is sourced from PubChem (CID 170107668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).