2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C98H85N19O15 — CID 157476619

About 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 157476619) has the molecular formula C98H85N19O15 and a molecular weight of 1768.88 g/mol. Its IUPAC name is 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 157476619
• Molecular Formula: C98H85N19O15
• Molecular Weight: 1768.88 g/mol
• Exact Mass: 1767.65
• IUPAC Name: 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CC(=O)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.COCc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc([N+](=O)[O-])o3)nc3cccc1c32.O=C1NCCn2c(C#Cc3ccccc3)nc3cccc1c32.O=C1NCCn2c(COCc3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C19H17N3O2.C18H17N3O2.C18H13N3O.C17H15N3O4.C14H10N4O4.C12H13N3O2/c1-24-14-8-5-13(6-9-14)7-10-17-21-16-4-2-3-15-18(16)22(17)12-11-20-19(15)23;22-18-14-7-4-8-15-17(14)21(10-9-19-18)16(20-15)12-23-11-13-5-2-1-3-6-13;22-18-14-7-4-8-15-17(14)21(12-11-19-18)16(20-15)10-9-13-5-2-1-3-6-13;1-10(21)23-9-11-5-6-14(24-11)16-19-13-4-2-3-12-15(13)20(16)8-7-18-17(12)22;19-14-8-2-1-3-9-12(8)17(7-6-15-14)13(16-9)10-4-5-11(22-10)18(20)21;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16/h2-10H,11-12H2,1H3,(H,20,23);1-8H,9-12H2,(H,19,22);1-8H,11-12H2,(H,19,22);2-6H,7-9H2,1H3,(H,18,22);1-5H,6-7H2,(H,15,19);2-4H,5-7H2,1H3,(H,13,16)/b10-7+
• InChIKey: BVRACWRHTLQULV-JBVXGRHLSA-N
• XLogP: 12.61
• TPSA: 404.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.88
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 157476619) is 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-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-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CC(=O)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.COCc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3ccc([N+](=O)[O-])o3)nc3cccc1c32.O=C1NCCn2c(C#Cc3ccccc3)nc3cccc1c32.O=C1NCCn2c(COCc3ccccc3)nc3cccc1c32.

What is the InChIKey of 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is BVRACWRHTLQULV-JBVXGRHLSA-N. The full InChI is InChI=1S/C19H17N3O2.C18H17N3O2.C18H13N3O.C17H15N3O4.C14H10N4O4.C12H13N3O2/c1-24-14-8-5-13(6-9-14)7-10-17-21-16-4-2-3-15-18(16)22(17)12-11-20-19(15)23;22-18-14-7-4-8-15-17(14)21(10-9-19-18)16(20-15)12-23-11-13-5-2-1-3-6-13;22-18-14-7-4-8-15-17(14)21(12-11-19-18)16(20-15)10-9-13-5-2-1-3-6-13;1-10(21)23-9-11-5-6-14(24-11)16-19-13-4-2-3-12-15(13)20(16)8-7-18-17(12)22;19-14-8-2-1-3-9-12(8)17(7-6-15-14)13(16-9)10-4-5-11(22-10)18(20)21;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16/h2-10H,11-12H2,1H3,(H,20,23);1-8H,9-12H2,(H,19,22);1-8H,11-12H2,(H,19,22);2-6H,7-9H2,1H3,(H,18,22);1-5H,6-7H2,(H,15,19);2-4H,5-7H2,1H3,(H,13,16)/b10-7+;;;;;.

What are the key properties of 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1768.88 g/mol, XLogP of 12.61, 14 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-nitrofuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 157476619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).