2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate

C97H100ClF3N20O13 — CID 91467713

About 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate (PubChem CID 91467713) has the molecular formula C97H100ClF3N20O13 and a molecular weight of 1846.44 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate.

Molecular Properties

• Compound Name: 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate
• PubChem CID: 91467713
• Molecular Formula: C97H100ClF3N20O13
• Molecular Weight: 1846.44 g/mol
• Exact Mass: 1844.74
• IUPAC Name: 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate
• SMILES: CN(C)CCCN(C)C(=O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.CN(C)Cc1nc2cccc3c2n1CCNC3=O.COC(=O)C(Cc1ccc(C)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.COC(=O)CNC(=O)CCc1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(-c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)nc3cccc1c32
• InChI: InChI=1S/C24H26N4O4.C23H27N5O2.C21H13ClF3N3O2.C16H18N4O4.C13H16N4O/c1-15-6-8-16(9-7-15)14-19(24(31)32-2)27-21(29)11-10-20-26-18-5-3-4-17-22(18)28(20)13-12-25-23(17)30;1-26(2)12-6-13-27(3)23(30)17-8-4-7-16(15-17)21-25-19-10-5-9-18-20(19)28(21)14-11-24-22(18)29;22-14-5-4-11(21(23,24)25)10-13(14)16-6-7-17(30-16)19-27-15-3-1-2-12-18(15)28(19)9-8-26-20(12)29;1-24-14(22)9-18-13(21)6-5-12-19-11-4-2-3-10-15(11)20(12)8-7-17-16(10)23;1-16(2)8-11-15-10-5-3-4-9-12(10)17(11)7-6-14-13(9)18/h3-9,19H,10-14H2,1-2H3,(H,25,30)(H,27,29);4-5,7-10,15H,6,11-14H2,1-3H3,(H,24,29);1-7,10H,8-9H2,(H,26,29);2-4H,5-9H2,1H3,(H,17,23)(H,18,21);3-5H,6-8H2,1-2H3,(H,14,18)
• InChIKey: UHLCVTJELMDTHU-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 385.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.44
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate?

The IUPAC name of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate (CID 91467713) is 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate.

What is the SMILES notation for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate?

The canonical SMILES for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate is CN(C)CCCN(C)C(=O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.CN(C)Cc1nc2cccc3c2n1CCNC3=O.COC(=O)C(Cc1ccc(C)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.COC(=O)CNC(=O)CCc1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(-c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)nc3cccc1c32.

What is the InChIKey of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate?

The InChIKey is UHLCVTJELMDTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4.C23H27N5O2.C21H13ClF3N3O2.C16H18N4O4.C13H16N4O/c1-15-6-8-16(9-7-15)14-19(24(31)32-2)27-21(29)11-10-20-26-18-5-3-4-17-22(18)28(20)13-12-25-23(17)30;1-26(2)12-6-13-27(3)23(30)17-8-4-7-16(15-17)21-25-19-10-5-9-18-20(19)28(21)14-11-24-22(18)29;22-14-5-4-11(21(23,24)25)10-13(14)16-6-7-17(30-16)19-27-15-3-1-2-12-18(15)28(19)9-8-26-20(12)29;1-24-14(22)9-18-13(21)6-5-12-19-11-4-2-3-10-15(11)20(12)8-7-17-16(10)23;1-16(2)8-11-15-10-5-3-4-9-12(10)17(11)7-6-14-13(9)18/h3-9,19H,10-14H2,1-2H3,(H,25,30)(H,27,29);4-5,7-10,15H,6,11-14H2,1-3H3,(H,24,29);1-7,10H,8-9H2,(H,26,29);2-4H,5-9H2,1H3,(H,17,23)(H,18,21);3-5H,6-8H2,1-2H3,(H,14,18).

What are the key properties of 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate?

2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate has a molecular weight of 1846.44 g/mol, XLogP of 10.61, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate is sourced from PubChem (CID 91467713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).