5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline

C157H134Br4Cl2F2N22O14 — CID 163507612

About 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline

5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline (PubChem CID 163507612) has the molecular formula C157H134Br4Cl2F2N22O14 and a molecular weight of 2981.46 g/mol. Its IUPAC name is 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline
• PubChem CID: 163507612
• Molecular Formula: C157H134Br4Cl2F2N22O14
• Molecular Weight: 2981.46 g/mol
• Exact Mass: 2974.65
• IUPAC Name: 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline
• SMILES: CC(Cl)OC(=O)Cl.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4ncc(Cc5ccccc5)c4n(-c4ccccc4)c3=O)C2)cc1OC.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(F)c1.O=C(c1ccc(Br)c(F)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccccc3)c2=O)C1.O=c1c2c(n3ncc(Cc4ccccc4)c3n1-c1ccccc1)CNCC2.O=c1c2ccncc2n2ncc(Cc3ccccc3)c2n1-c1ccccc1.c1ccc(Cc2cn[nH]c2)cc1.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C31H30N4O3.C29H22BrFN4O2.C22H20N4O.C22H16N4O.C12H9BrN2O.C12H8N2.C10H10N2.C9H11BrO2.C7H4BrFO2.C3H4Cl2O2/c1-37-28-14-13-23(18-29(28)38-2)20-33-16-15-26-27(21-33)35-30(34(31(26)36)25-11-7-4-8-12-25)24(19-32-35)17-22-9-5-3-6-10-22;30-24-12-11-20(16-25(24)31)28(36)33-14-13-23-26(18-33)35-27(34(29(23)37)22-9-5-2-6-10-22)21(17-32-35)15-19-7-3-1-4-8-19;2*27-22-19-11-12-23-15-20(19)26-21(25(22)18-9-5-2-6-10-18)17(14-24-26)13-16-7-3-1-4-8-16;13-11-8-14-7-6-10(11)12(16)15-9-4-2-1-3-5-9;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-4-9(5-3-1)6-10-7-11-12-8-10;1-11-8-4-3-7(6-10)5-9(8)12-2;8-5-2-1-4(7(10)11)3-6(5)9;1-2(4)7-3(5)6/h3-14,18-19H,15-17,20-21H2,1-2H3;1-12,16-17H,13-15,18H2;1-10,14,23H,11-13,15H2;1-12,14-15H,13H2;1-8H,(H,15,16);1-8H;1-5,7-8H,6H2,(H,11,12);3-5H,6H2,1-2H3;1-3H,(H,10,11);2H,1H3
• InChIKey: CZVYHUFAZNCDLG-UHFFFAOYSA-N
• XLogP: 30.89
• TPSA: 402.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2981.46
LogP ≤ 5	30.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline?

The IUPAC name of 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline (CID 163507612) is 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline.

What is the SMILES notation for 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline?

The canonical SMILES for 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline is CC(Cl)OC(=O)Cl.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4ncc(Cc5ccccc5)c4n(-c4ccccc4)c3=O)C2)cc1OC.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(F)c1.O=C(c1ccc(Br)c(F)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccccc3)c2=O)C1.O=c1c2c(n3ncc(Cc4ccccc4)c3n1-c1ccccc1)CNCC2.O=c1c2ccncc2n2ncc(Cc3ccccc3)c2n1-c1ccccc1.c1ccc(Cc2cn[nH]c2)cc1.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline?

The InChIKey is CZVYHUFAZNCDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3.C29H22BrFN4O2.C22H20N4O.C22H16N4O.C12H9BrN2O.C12H8N2.C10H10N2.C9H11BrO2.C7H4BrFO2.C3H4Cl2O2/c1-37-28-14-13-23(18-29(28)38-2)20-33-16-15-26-27(21-33)35-30(34(31(26)36)25-11-7-4-8-12-25)24(19-32-35)17-22-9-5-3-6-10-22;30-24-12-11-20(16-25(24)31)28(36)33-14-13-23-26(18-33)35-27(34(29(23)37)22-9-5-2-6-10-22)21(17-32-35)15-19-7-3-1-4-8-19;2*27-22-19-11-12-23-15-20(19)26-21(25(22)18-9-5-2-6-10-18)17(14-24-26)13-16-7-3-1-4-8-16;13-11-8-14-7-6-10(11)12(16)15-9-4-2-1-3-5-9;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-4-9(5-3-1)6-10-7-11-12-8-10;1-11-8-4-3-7(6-10)5-9(8)12-2;8-5-2-1-4(7(10)11)3-6(5)9;1-2(4)7-3(5)6/h3-14,18-19H,15-17,20-21H2,1-2H3;1-12,16-17H,13-15,18H2;1-10,14,23H,11-13,15H2;1-12,14-15H,13H2;1-8H,(H,15,16);1-8H;1-5,7-8H,6H2,(H,11,12);3-5H,6H2,1-2H3;1-3H,(H,10,11);2H,1H3.

What are the key properties of 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline?

5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline has a molecular weight of 2981.46 g/mol, XLogP of 30.89, 26 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;1,10-phenanthroline is sourced from PubChem (CID 163507612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).