2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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

C95H86ClN17O6 — CID 159695610

IUPAC2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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
SMILESCN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O.Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.O=C1NCCn2c(-c3ccc(-c4cccc(Cl)c4)o3)nc3cccc1c32.O=C1NCCn2c(C=C(c3ccccc3)c3ccccc3)nc3cccc1c32.O=C1NCCn2c(CN3CCCC3)nc3cccc1c32
InChIInChI=1S/C24H19N3O.C20H14ClN3O2.C19H20N4O.C17H15N3O.C15H18N4O/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;21-13-4-1-3-12(11-13)16-7-8-17(26-16)19-23-15-6-2-5-14-18(15)24(19)10-9-22-20(14)25;1-22(12-14-6-3-2-4-7-14)13-17-21-16-9-5-8-15-18(16)23(17)11-10-20-19(15)24;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);1-8,11H,9-10H2,(H,22,25);2-9H,10-13H2,1H3,(H,20,24);2-7,10H,8-9H2,1H3,(H,18,21);3-5H,1-2,6-10H2,(H,16,20)
InChIKeyMWYSDBRIIAOCEK-UHFFFAOYSA-N
MW1597.30 g/mol
LogP15.27
Rot. Bonds12

About 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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 159695610) has the molecular formula C95H86ClN17O6 and a molecular weight of 1597.30 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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 Name2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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 CID159695610
Molecular FormulaC95H86ClN17O6
Molecular Weight1597.30 g/mol
Exact Mass1595.66
IUPAC Name2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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
SMILESCN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O.Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.O=C1NCCn2c(-c3ccc(-c4cccc(Cl)c4)o3)nc3cccc1c32.O=C1NCCn2c(C=C(c3ccccc3)c3ccccc3)nc3cccc1c32.O=C1NCCn2c(CN3CCCC3)nc3cccc1c32
InChIInChI=1S/C24H19N3O.C20H14ClN3O2.C19H20N4O.C17H15N3O.C15H18N4O/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;21-13-4-1-3-12(11-13)16-7-8-17(26-16)19-23-15-6-2-5-14-18(15)24(19)10-9-22-20(14)25;1-22(12-14-6-3-2-4-7-14)13-17-21-16-9-5-8-15-18(16)23(17)11-10-20-19(15)24;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);1-8,11H,9-10H2,(H,22,25);2-9H,10-13H2,1H3,(H,20,24);2-7,10H,8-9H2,1H3,(H,18,21);3-5H,1-2,6-10H2,(H,16,20)
InChIKeyMWYSDBRIIAOCEK-UHFFFAOYSA-N
XLogP15.27
TPSA254.22 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001597.30
LogP ≤ 515.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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 159695610) is 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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 CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O.Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.O=C1NCCn2c(-c3ccc(-c4cccc(Cl)c4)o3)nc3cccc1c32.O=C1NCCn2c(C=C(c3ccccc3)c3ccccc3)nc3cccc1c32.O=C1NCCn2c(CN3CCCC3)nc3cccc1c32.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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 MWYSDBRIIAOCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O.C20H14ClN3O2.C19H20N4O.C17H15N3O.C15H18N4O/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;21-13-4-1-3-12(11-13)16-7-8-17(26-16)19-23-15-6-2-5-14-18(15)24(19)10-9-22-20(14)25;1-22(12-14-6-3-2-4-7-14)13-17-21-16-9-5-8-15-18(16)23(17)11-10-20-19(15)24;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);1-8,11H,9-10H2,(H,22,25);2-9H,10-13H2,1H3,(H,20,24);2-7,10H,8-9H2,1H3,(H,18,21);3-5H,1-2,6-10H2,(H,16,20).
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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 1597.30 g/mol, XLogP of 15.27, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-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;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 159695610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).