12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C112H98F2N24O4 — CID 161407544

About 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 161407544) has the molecular formula C112H98F2N24O4 and a molecular weight of 1882.18 g/mol. Its IUPAC name is 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
• PubChem CID: 161407544
• Molecular Formula: C112H98F2N24O4
• Molecular Weight: 1882.18 g/mol
• Exact Mass: 1880.82
• IUPAC Name: 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
• SMILES: CC(c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1)N1CCCCC1.COc1cc(OC)cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.COc1cc(OC2CCN(C)CC2)cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(F)c(CN4CCCCC4)c(F)c3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCC4)cc3)cc12
• InChI: InChI=1S/C24H23N5O2.C24H23N5.C23H19F2N5.C22H19N5.C19H14N4O2/c1-29-5-3-18(4-6-29)31-20-8-15(7-19(11-20)30-2)16-9-22-21-10-17(12-25)26-14-23(21)28-24(22)27-13-16;1-16(29-9-3-2-4-10-29)17-5-7-18(8-6-17)19-11-22-21-12-20(13-25)26-15-23(21)28-24(22)27-14-19;24-20-7-14(8-21(25)19(20)13-30-4-2-1-3-5-30)15-6-18-17-9-16(10-26)27-12-22(17)29-23(18)28-11-15;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-5-3-15(4-6-16)14-27-7-1-2-8-27;1-24-14-3-11(4-15(7-14)25-2)12-5-17-16-6-13(8-20)21-10-18(16)23-19(17)22-9-12/h7-11,13-14,18H,3-6H2,1-2H3,(H,27,28);5-8,11-12,14-16H,2-4,9-10H2,1H3,(H,27,28);6-9,11-12H,1-5,13H2,(H,28,29);3-6,9-10,12-13H,1-2,7-8,14H2,(H,25,26);3-7,9-10H,1-2H3,(H,22,23)
• InChIKey: VVAQWQDAXTYWOU-UHFFFAOYSA-N
• XLogP: 22.15
• TPSA: 376.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.18
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

The IUPAC name of 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 161407544) is 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

What is the SMILES notation for 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

The canonical SMILES for 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CC(c1ccc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc1)N1CCCCC1.COc1cc(OC)cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.COc1cc(OC2CCN(C)CC2)cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)c1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cc(F)c(CN4CCCCC4)c(F)c3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCC4)cc3)cc12.

What is the InChIKey of 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

The InChIKey is VVAQWQDAXTYWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2.C24H23N5.C23H19F2N5.C22H19N5.C19H14N4O2/c1-29-5-3-18(4-6-29)31-20-8-15(7-19(11-20)30-2)16-9-22-21-10-17(12-25)26-14-23(21)28-24(22)27-13-16;1-16(29-9-3-2-4-10-29)17-5-7-18(8-6-17)19-11-22-21-12-20(13-25)26-15-23(21)28-24(22)27-14-19;24-20-7-14(8-21(25)19(20)13-30-4-2-1-3-5-30)15-6-18-17-9-16(10-26)27-12-22(17)29-23(18)28-11-15;23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-5-3-15(4-6-16)14-27-7-1-2-8-27;1-24-14-3-11(4-15(7-14)25-2)12-5-17-16-6-13(8-20)21-10-18(16)23-19(17)22-9-12/h7-11,13-14,18H,3-6H2,1-2H3,(H,27,28);5-8,11-12,14-16H,2-4,9-10H2,1H3,(H,27,28);6-9,11-12H,1-5,13H2,(H,28,29);3-6,9-10,12-13H,1-2,7-8,14H2,(H,25,26);3-7,9-10H,1-2H3,(H,22,23).

What are the key properties of 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 1882.18 g/mol, XLogP of 22.15, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3,5-difluoro-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-(3,5-dimethoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-methoxy-5-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(1-piperidin-1-ylethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(pyrrolidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 161407544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).