2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

C86H93F3N24O10 — CID 157192563

About 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (PubChem CID 157192563) has the molecular formula C86H93F3N24O10 and a molecular weight of 1679.84 g/mol. Its IUPAC name is 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

• Compound Name: 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
• PubChem CID: 157192563
• Molecular Formula: C86H93F3N24O10
• Molecular Weight: 1679.84 g/mol
• Exact Mass: 1678.75
• IUPAC Name: 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
• SMILES: Cn1c(=O)c2cnc3[nH]ccc3c2n(C2CCCCC2)c1=O.N#CCNCC1CCC(n2c(=O)[nH]c(=O)c3cnc4[nH]ccc4c32)CC1.N#CCn1c(=O)c2cnc3[nH]ccc3c2n(C2CCCCC2)c1=O.O=c1[nH]c(=O)n(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c1cnc1[nH]ccc12.O=c1[nH]c(=O)n(C2CCCCC2)c2c1cnc1[nH]ccc12
• InChI: InChI=1S/C20H22F3N5O2.C18H20N6O2.C17H17N5O2.C16H18N4O2.C15H16N4O2/c21-20(22,23)19(6-7-19)26-9-11-1-3-12(4-2-11)28-15-13-5-8-24-16(13)25-10-14(15)17(29)27-18(28)30;19-6-8-20-9-11-1-3-12(4-2-11)24-15-13-5-7-21-16(13)22-10-14(15)17(25)23-18(24)26;18-7-9-21-16(23)13-10-20-15-12(6-8-19-15)14(13)22(17(21)24)11-4-2-1-3-5-11;1-19-15(21)12-9-18-14-11(7-8-17-14)13(12)20(16(19)22)10-5-3-2-4-6-10;20-14-11-8-17-13-10(6-7-16-13)12(11)19(15(21)18-14)9-4-2-1-3-5-9/h5,8,10-12,26H,1-4,6-7,9H2,(H,24,25)(H,27,29,30);5,7,10-12,20H,1-4,8-9H2,(H,21,22)(H,23,25,26);6,8,10-11H,1-5,9H2,(H,19,20);7-10H,2-6H2,1H3,(H,17,18);6-9H,1-5H2,(H,16,17)(H,18,20,21)
• InChIKey: APWJJLUIUSTFIZ-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 467.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1679.84
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

The IUPAC name of 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (CID 157192563) is 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

What is the SMILES notation for 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

The canonical SMILES for 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is Cn1c(=O)c2cnc3[nH]ccc3c2n(C2CCCCC2)c1=O.N#CCNCC1CCC(n2c(=O)[nH]c(=O)c3cnc4[nH]ccc4c32)CC1.N#CCn1c(=O)c2cnc3[nH]ccc3c2n(C2CCCCC2)c1=O.O=c1[nH]c(=O)n(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c1cnc1[nH]ccc12.O=c1[nH]c(=O)n(C2CCCCC2)c2c1cnc1[nH]ccc12.

What is the InChIKey of 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

The InChIKey is APWJJLUIUSTFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2.C18H20N6O2.C17H17N5O2.C16H18N4O2.C15H16N4O2/c21-20(22,23)19(6-7-19)26-9-11-1-3-12(4-2-11)28-15-13-5-8-24-16(13)25-10-14(15)17(29)27-18(28)30;19-6-8-20-9-11-1-3-12(4-2-11)24-15-13-5-7-21-16(13)22-10-14(15)17(25)23-18(24)26;18-7-9-21-16(23)13-10-20-15-12(6-8-19-15)14(13)22(17(21)24)11-4-2-1-3-5-11;1-19-15(21)12-9-18-14-11(7-8-17-14)13(12)20(16(19)22)10-5-3-2-4-6-10;20-14-11-8-17-13-10(6-7-16-13)12(11)19(15(21)18-14)9-4-2-1-3-5-9/h5,8,10-12,26H,1-4,6-7,9H2,(H,24,25)(H,27,29,30);5,7,10-12,20H,1-4,8-9H2,(H,21,22)(H,23,25,26);6,8,10-11H,1-5,9H2,(H,19,20);7-10H,2-6H2,1H3,(H,17,18);6-9H,1-5H2,(H,16,17)(H,18,20,21).

What are the key properties of 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 1679.84 g/mol, XLogP of 10.61, 12 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 157192563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).