ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C87H77FN16O11 — CID 161198456

About ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 161198456) has the molecular formula C87H77FN16O11 and a molecular weight of 1541.67 g/mol. Its IUPAC name is ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 161198456
• Molecular Formula: C87H77FN16O11
• Molecular Weight: 1541.67 g/mol
• Exact Mass: 1540.59
• IUPAC Name: ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CCOC(=O)[C@@H]1CC1c1nc2cccc3c2n1CCNC3=O.COc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3cc(O)c(O)c(O)c3)nc3cccc1c32.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32.O=C1NCCn2c(-c3ccccc3F)nc3cccc1c32
• InChI: InChI=1S/C20H21N3O2.C19H14N4O.C16H12FN3O.C16H13N3O4.C16H17N3O3/c1-13(12-14-6-8-15(25-2)9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24;24-19-13-5-3-7-15-17(13)23(11-10-20-19)18(22-15)16-9-8-12-4-1-2-6-14(12)21-16;17-12-6-2-1-4-10(12)15-19-13-7-3-5-11-14(13)20(15)9-8-18-16(11)21;20-11-6-8(7-12(21)14(11)22)15-18-10-3-1-2-9-13(10)19(15)5-4-17-16(9)23;1-2-22-16(21)11-8-10(11)14-18-12-5-3-4-9-13(12)19(14)7-6-17-15(9)20/h3-9,13H,10-12H2,1-2H3,(H,21,24);1-9H,10-11H2,(H,20,24);1-7H,8-9H2,(H,18,21);1-3,6-7,20-22H,4-5H2,(H,17,23);3-5,10-11H,2,6-8H2,1H3,(H,17,20)/t;;;;10?,11-/m....1/s1
• InChIKey: UUQYTTOUORSGOU-QMWKOJRFSA-N
• XLogP: 11.73
• TPSA: 343.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.67
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 161198456) is ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CCOC(=O)[C@@H]1CC1c1nc2cccc3c2n1CCNC3=O.COc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3cc(O)c(O)c(O)c3)nc3cccc1c32.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32.O=C1NCCn2c(-c3ccccc3F)nc3cccc1c32.

What is the InChIKey of ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is UUQYTTOUORSGOU-QMWKOJRFSA-N. The full InChI is InChI=1S/C20H21N3O2.C19H14N4O.C16H12FN3O.C16H13N3O4.C16H17N3O3/c1-13(12-14-6-8-15(25-2)9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24;24-19-13-5-3-7-15-17(13)23(11-10-20-19)18(22-15)16-9-8-12-4-1-2-6-14(12)21-16;17-12-6-2-1-4-10(12)15-19-13-7-3-5-11-14(13)20(15)9-8-18-16(11)21;20-11-6-8(7-12(21)14(11)22)15-18-10-3-1-2-9-13(10)19(15)5-4-17-16(9)23;1-2-22-16(21)11-8-10(11)14-18-12-5-3-4-9-13(12)19(14)7-6-17-15(9)20/h3-9,13H,10-12H2,1-2H3,(H,21,24);1-9H,10-11H2,(H,20,24);1-7H,8-9H2,(H,18,21);1-3,6-7,20-22H,4-5H2,(H,17,23);3-5,10-11H,2,6-8H2,1H3,(H,17,20)/t;;;;10?,11-/m....1/s1.

What are the key properties of ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1541.67 g/mol, XLogP of 11.73, 10 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[1-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3,4,5-trihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 161198456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).