13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

C82H103F4N21O5 — CID 161094340

About 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (PubChem CID 161094340) has the molecular formula C82H103F4N21O5 and a molecular weight of 1538.86 g/mol. Its IUPAC name is 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

Molecular Properties

• Compound Name: 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
• PubChem CID: 161094340
• Molecular Formula: C82H103F4N21O5
• Molecular Weight: 1538.86 g/mol
• Exact Mass: 1537.84
• IUPAC Name: 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
• SMILES: CN1CN(C2CCC(CNC3(C#N)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(COCCC#N)CC2)c2c(cnc3[nH]ccc23)C1=O.O=C1NCN(C2CCC(CN3CC[C@H](F)C3)CC2)c2c1cnc1[nH]ccc21
• InChI: InChI=1S/C21H26F3N5O.C21H26N6O.C20H26FN5O.C20H25N5O2/c1-28-12-29(17-15-6-9-25-18(15)26-11-16(17)19(28)30)14-4-2-13(3-5-14)10-27-20(7-8-20)21(22,23)24;1-26-13-27(18-16-6-9-23-19(16)24-11-17(18)20(26)28)15-4-2-14(3-5-15)10-25-21(12-22)7-8-21;21-14-6-8-25(11-14)10-13-1-3-15(4-2-13)26-12-24-20(27)17-9-23-19-16(18(17)26)5-7-22-19;1-24-13-25(15-5-3-14(4-6-15)12-27-10-2-8-21)18-16-7-9-22-19(16)23-11-17(18)20(24)26/h6,9,11,13-14,27H,2-5,7-8,10,12H2,1H3,(H,25,26);6,9,11,14-15,25H,2-5,7-8,10,13H2,1H3,(H,23,24);5,7,9,13-15H,1-4,6,8,10-12H2,(H,22,23)(H,24,27);7,9,11,14-15H,2-6,10,12-13H2,1H3,(H,22,23)/t;;13?,14-,15?;/m..0./s1
• InChIKey: UHOZXVHCCNNWNJ-OTFSVZBBSA-N
• XLogP: 11.85
• TPSA: 301.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1538.86
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

The IUPAC name of 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (CID 161094340) is 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

What is the SMILES notation for 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

The canonical SMILES for 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is CN1CN(C2CCC(CNC3(C#N)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O.CN1CN(C2CCC(COCCC#N)CC2)c2c(cnc3[nH]ccc23)C1=O.O=C1NCN(C2CCC(CN3CC[C@H](F)C3)CC2)c2c1cnc1[nH]ccc21.

What is the InChIKey of 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

The InChIKey is UHOZXVHCCNNWNJ-OTFSVZBBSA-N. The full InChI is InChI=1S/C21H26F3N5O.C21H26N6O.C20H26FN5O.C20H25N5O2/c1-28-12-29(17-15-6-9-25-18(15)26-11-16(17)19(28)30)14-4-2-13(3-5-14)10-27-20(7-8-20)21(22,23)24;1-26-13-27(18-16-6-9-23-19(16)24-11-17(18)20(26)28)15-4-2-14(3-5-15)10-25-21(12-22)7-8-21;21-14-6-8-25(11-14)10-13-1-3-15(4-2-13)26-12-24-20(27)17-9-23-19-16(18(17)26)5-7-22-19;1-24-13-25(15-5-3-14(4-6-15)12-27-10-2-8-21)18-16-7-9-22-19(16)23-11-17(18)20(24)26/h6,9,11,13-14,27H,2-5,7-8,10,12H2,1H3,(H,25,26);6,9,11,14-15,25H,2-5,7-8,10,13H2,1H3,(H,23,24);5,7,9,13-15H,1-4,6,8,10-12H2,(H,22,23)(H,24,27);7,9,11,14-15H,2-6,10,12-13H2,1H3,(H,22,23)/t;;13?,14-,15?;/m..0./s1.

What are the key properties of 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one has a molecular weight of 1538.86 g/mol, XLogP of 11.85, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;3-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methoxy]propanenitrile;1-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]cyclopropane-1-carbonitrile;11-methyl-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is sourced from PubChem (CID 161094340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).