2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine

C153H131BBr2N24O10 — CID 159645850

About 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine

2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine (PubChem CID 159645850) has the molecular formula C153H131BBr2N24O10 and a molecular weight of 2636.51 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine.

Molecular Properties

• Compound Name: 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine
• PubChem CID: 159645850
• Molecular Formula: C153H131BBr2N24O10
• Molecular Weight: 2636.51 g/mol
• Exact Mass: 2632.89
• IUPAC Name: 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine
• SMILES: Brc1c(-c2ccccc2)nc2n1-c1cccnc1Nc1ccccc1-2.C.CC(C)(C)OC(=O)NCc1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1.CC(C)(C)OC(=O)NCc1ccc(B(O)O)cc1.NCc1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1.O=C(CBr)c1ccccc1.O=C(CN1C(=O)c2ccccc2Nc2ncccc21)c1ccccc1.O=C1Cc2cccnc2Nc2ccccc21.c1ccc(-c2cn3c(n2)-c2ccccc2Nc2ncccc2-3)cc1
• InChI: InChI=1S/C32H29N5O2.C27H21N5.C20H13BrN4.C20H14N4.C20H15N3O2.C13H10N2O.C12H18BNO4.C8H7BrO.CH4/c1-32(2,3)39-31(38)34-20-21-15-17-23(18-16-21)28-27(22-10-5-4-6-11-22)36-30-24-12-7-8-13-25(24)35-29-26(37(28)30)14-9-19-33-29;28-17-18-12-14-20(15-13-18)25-24(19-7-2-1-3-8-19)31-27-21-9-4-5-10-22(21)30-26-23(32(25)27)11-6-16-29-26;21-18-17(13-7-2-1-3-8-13)24-20-14-9-4-5-10-15(14)23-19-16(25(18)20)11-6-12-22-19;1-2-7-14(8-3-1)17-13-24-18-11-6-12-21-19(18)22-16-10-5-4-9-15(16)20(24)23-17;24-18(14-7-2-1-3-8-14)13-23-17-11-6-12-21-19(17)22-16-10-5-4-9-15(16)20(23)25;16-12-8-9-4-3-7-14-13(9)15-11-6-2-1-5-10(11)12;1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17;9-6-8(10)7-4-2-1-3-5-7;/h4-19H,20H2,1-3H3,(H,33,35)(H,34,38);1-16H,17,28H2,(H,29,30);1-12H,(H,22,23);1-13H,(H,21,22);1-12H,13H2,(H,21,22);1-7H,8H2,(H,14,15);4-7,16-17H,8H2,1-3H3,(H,14,15);1-5H,6H2;1H4
• InChIKey: MQYHNUWSBQJTBF-UHFFFAOYSA-N
• XLogP: 32.74
• TPSA: 435.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2636.51
LogP ≤ 5	32.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine?

The IUPAC name of 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine (CID 159645850) is 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine.

What is the SMILES notation for 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine?

The canonical SMILES for 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine is Brc1c(-c2ccccc2)nc2n1-c1cccnc1Nc1ccccc1-2.C.CC(C)(C)OC(=O)NCc1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1.CC(C)(C)OC(=O)NCc1ccc(B(O)O)cc1.NCc1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1.O=C(CBr)c1ccccc1.O=C(CN1C(=O)c2ccccc2Nc2ncccc21)c1ccccc1.O=C1Cc2cccnc2Nc2ccccc21.c1ccc(-c2cn3c(n2)-c2ccccc2Nc2ncccc2-3)cc1.

What is the InChIKey of 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine?

The InChIKey is MQYHNUWSBQJTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2.C27H21N5.C20H13BrN4.C20H14N4.C20H15N3O2.C13H10N2O.C12H18BNO4.C8H7BrO.CH4/c1-32(2,3)39-31(38)34-20-21-15-17-23(18-16-21)28-27(22-10-5-4-6-11-22)36-30-24-12-7-8-13-25(24)35-29-26(37(28)30)14-9-19-33-29;28-17-18-12-14-20(15-13-18)25-24(19-7-2-1-3-8-19)31-27-21-9-4-5-10-22(21)30-26-23(32(25)27)11-6-16-29-26;21-18-17(13-7-2-1-3-8-13)24-20-14-9-4-5-10-15(14)23-19-16(25(18)20)11-6-12-22-19;1-2-7-14(8-3-1)17-13-24-18-11-6-12-21-19(18)22-16-10-5-4-9-15(16)20(24)23-17;24-18(14-7-2-1-3-8-14)13-23-17-11-6-12-21-19(17)22-16-10-5-4-9-15(16)20(23)25;16-12-8-9-4-3-7-14-13(9)15-11-6-2-1-5-10(11)12;1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17;9-6-8(10)7-4-2-1-3-5-7;/h4-19H,20H2,1-3H3,(H,33,35)(H,34,38);1-16H,17,28H2,(H,29,30);1-12H,(H,22,23);1-13H,(H,21,22);1-12H,13H2,(H,21,22);1-7H,8H2,(H,14,15);4-7,16-17H,8H2,1-3H3,(H,14,15);1-5H,6H2;1H4.

What are the key properties of 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine?

2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine has a molecular weight of 2636.51 g/mol, XLogP of 32.74, 17 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-phenylethanone;3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]carbamate;5,11-dihydropyrido[2,3-b][1]benzazepin-6-one;methane;[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;5-phenacyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one;4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methanamine is sourced from PubChem (CID 159645850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).