2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C98H87ClN16O7 — CID 158168840

About 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 158168840) has the molecular formula C98H87ClN16O7 and a molecular weight of 1636.33 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 158168840
• Molecular Formula: C98H87ClN16O7
• Molecular Weight: 1636.33 g/mol
• Exact Mass: 1634.66
• IUPAC Name: 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: C.Cc1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.O=C1NCCn2c(-c3ccc(-c4ccccc4Cl)o3)nc3cccc1c32.O=C1NCCn2c(C=C(c3ccccc3)c3ccccc3)nc3cccc1c32.O=C1NCCn2c(CN3CCCC3)nc3cccc1c32
• InChI: InChI=1S/C24H19N3O.C21H17N3O2.C20H14ClN3O2.C17H15N3O.C15H18N4O.CH4/c28-24-19-12-7-13-21-23(19)27(15-14-25-24)22(26-21)16-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18;1-13-4-2-5-14(12-13)17-8-9-18(26-17)20-23-16-7-3-6-15-19(16)24(20)11-10-22-21(15)25;21-14-6-2-1-4-12(14)16-8-9-17(26-16)19-23-15-7-3-5-13-18(15)24(19)11-10-22-20(13)25;1-11-4-2-5-12(10-11)16-19-14-7-3-6-13-15(14)20(16)9-8-18-17(13)21;20-15-11-4-3-5-12-14(11)19(9-6-16-15)13(17-12)10-18-7-1-2-8-18;/h1-13,16H,14-15H2,(H,25,28);2-9,12H,10-11H2,1H3,(H,22,25);1-9H,10-11H2,(H,22,25);2-7,10H,8-9H2,1H3,(H,18,21);3-5H,1-2,6-10H2,(H,16,20);1H4
• InChIKey: FXESBLXXYGMIRX-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 264.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.33
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 158168840) is 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C.Cc1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.O=C1NCCn2c(-c3ccc(-c4ccccc4Cl)o3)nc3cccc1c32.O=C1NCCn2c(C=C(c3ccccc3)c3ccccc3)nc3cccc1c32.O=C1NCCn2c(CN3CCCC3)nc3cccc1c32.

What is the InChIKey of 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is FXESBLXXYGMIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O.C21H17N3O2.C20H14ClN3O2.C17H15N3O.C15H18N4O.CH4/c28-24-19-12-7-13-21-23(19)27(15-14-25-24)22(26-21)16-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18;1-13-4-2-5-14(12-13)17-8-9-18(26-17)20-23-16-7-3-6-15-19(16)24(20)11-10-22-21(15)25;21-14-6-2-1-4-12(14)16-8-9-17(26-16)19-23-15-7-3-5-13-18(15)24(19)11-10-22-20(13)25;1-11-4-2-5-12(10-11)16-19-14-7-3-6-13-15(14)20(16)9-8-18-17(13)21;20-15-11-4-3-5-12-14(11)19(9-6-16-15)13(17-12)10-18-7-1-2-8-18;/h1-13,16H,14-15H2,(H,25,28);2-9,12H,10-11H2,1H3,(H,22,25);1-9H,10-11H2,(H,22,25);2-7,10H,8-9H2,1H3,(H,18,21);3-5H,1-2,6-10H2,(H,16,20);1H4.

What are the key properties of 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1636.33 g/mol, XLogP of 17.51, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158168840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).