tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine

C97H105BrFN19O15 — CID 161055436

About tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine

tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine (PubChem CID 161055436) has the molecular formula C97H105BrFN19O15 and a molecular weight of 1875.93 g/mol. Its IUPAC name is tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine.

Molecular Properties

• Compound Name: tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine
• PubChem CID: 161055436
• Molecular Formula: C97H105BrFN19O15
• Molecular Weight: 1875.93 g/mol
• Exact Mass: 1873.72
• IUPAC Name: tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine
• SMILES: CCc1ccc(OC)cc1.COc1ccc(Cn2c(=O)c3c(n4ncc(Br)c24)CN(C(=O)OC(C)(C)C)CC3)cc1.COc1ccc(Cn2c(=O)c3c(n4nccc24)CN(C(=O)OC(C)(C)C)CC3)cc1.COc1ccc(Cn2c(=O)c3c(n4nccc24)CNCC3)cc1.COc1ccc(Cn2c(=O)c3ccncc3n3nccc23)cc1.NC1=CC=NC1.O=C(O)c1ccncc1F
• InChI: InChI=1S/C22H25BrN4O4.C22H26N4O4.C17H18N4O2.C17H14N4O2.C9H12O.C6H4FNO2.C4H6N2/c1-22(2,3)31-21(29)25-10-9-16-18(13-25)27-19(17(23)11-24-27)26(20(16)28)12-14-5-7-15(30-4)8-6-14;1-22(2,3)30-21(28)24-12-10-17-18(14-24)26-19(9-11-23-26)25(20(17)27)13-15-5-7-16(29-4)8-6-15;2*1-23-13-4-2-12(3-5-13)11-20-16-7-9-19-21(16)15-10-18-8-6-14(15)17(20)22;1-3-8-4-6-9(10-2)7-5-8;7-5-3-8-2-1-4(5)6(9)10;5-4-1-2-6-3-4/h5-8,11H,9-10,12-13H2,1-4H3;5-9,11H,10,12-14H2,1-4H3;2-5,7,9,18H,6,8,10-11H2,1H3;2-10H,11H2,1H3;4-7H,3H2,1-2H3;1-3H,(H,9,10);1-2H,3,5H2
• InChIKey: UCRLKDADPOQRGC-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 375.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.93
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine?

The IUPAC name of tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine (CID 161055436) is tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine.

What is the SMILES notation for tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine?

The canonical SMILES for tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine is CCc1ccc(OC)cc1.COc1ccc(Cn2c(=O)c3c(n4ncc(Br)c24)CN(C(=O)OC(C)(C)C)CC3)cc1.COc1ccc(Cn2c(=O)c3c(n4nccc24)CN(C(=O)OC(C)(C)C)CC3)cc1.COc1ccc(Cn2c(=O)c3c(n4nccc24)CNCC3)cc1.COc1ccc(Cn2c(=O)c3ccncc3n3nccc23)cc1.NC1=CC=NC1.O=C(O)c1ccncc1F.

What is the InChIKey of tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine?

The InChIKey is UCRLKDADPOQRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4.C22H26N4O4.C17H18N4O2.C17H14N4O2.C9H12O.C6H4FNO2.C4H6N2/c1-22(2,3)31-21(29)25-10-9-16-18(13-25)27-19(17(23)11-24-27)26(20(16)28)12-14-5-7-15(30-4)8-6-14;1-22(2,3)30-21(28)24-12-10-17-18(14-24)26-19(9-11-23-26)25(20(17)27)13-15-5-7-16(29-4)8-6-15;2*1-23-13-4-2-12(3-5-13)11-20-16-7-9-19-21(16)15-10-18-8-6-14(15)17(20)22;1-3-8-4-6-9(10-2)7-5-8;7-5-3-8-2-1-4(5)6(9)10;5-4-1-2-6-3-4/h5-8,11H,9-10,12-13H2,1-4H3;5-9,11H,10,12-14H2,1-4H3;2-5,7,9,18H,6,8,10-11H2,1H3;2-10H,11H2,1H3;4-7H,3H2,1-2H3;1-3H,(H,9,10);1-2H,3,5H2.

What are the key properties of tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine?

tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine has a molecular weight of 1875.93 g/mol, XLogP of 12.84, 15 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 7-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-ethyl-4-methoxybenzene;3-fluoropyridine-4-carboxylic acid;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-[(4-methoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2H-pyrrol-3-amine is sourced from PubChem (CID 161055436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).