7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride

C203H181Cl8F3N10O38 — CID 162147997

About 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride

7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 162147997) has the molecular formula C203H181Cl8F3N10O38 and a molecular weight of 3709.33 g/mol. Its IUPAC name is 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride
• PubChem CID: 162147997
• Molecular Formula: C203H181Cl8F3N10O38
• Molecular Weight: 3709.33 g/mol
• Exact Mass: 3703.00
• IUPAC Name: 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride
• SMILES: CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2.CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CCC(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)=O)c3ccccc43)(CC1)N2C(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CCC(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)=O)c3ccccc43)(CC1)N2C(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)C12CCC(C(=O)OC)(CC1)N2C(=O)OCc1ccccc1.Cl.O=C(O)C(F)(F)F.O=C(OCC1c2ccccc2-c2ccccc21)N1C2(C(=O)Cl)CCC1(C(=O)Cl)CC2.O=C(OCC1c2ccccc2-c2ccccc21)N1C2(C(=O)O)CCC1(C(=O)O)CC2
• InChI: InChI=1S/2C53H45Cl2N3O8.C23H19Cl2NO4.C23H21NO6.C18H21NO6.C16H14O2.C15H14ClNO2.C2HF3O2.ClH/c2*1-30(59)65-45-23-43-47(40-17-9-7-15-38(40)45)32(25-54)27-56(43)49(61)52-19-21-53(22-20-52,58(52)51(63)64-29-42-36-13-5-3-11-34(36)35-12-4-6-14-37(35)42)50(62)57-28-33(26-55)48-41-18-10-8-16-39(41)46(24-44(48)57)66-31(2)60;24-19(27)22-9-10-23(12-11-22,20(25)28)26(22)21(29)30-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;25-19(26)22-9-10-23(12-11-22,20(27)28)24(22)21(29)30-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;1-23-14(20)17-8-10-18(11-9-17,15(21)24-2)19(17)16(22)25-12-13-6-4-3-5-7-13;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-9(18)19-14-6-13-15(10(7-16)8-17-13)12-5-3-2-4-11(12)14;3-2(4,5)1(6)7;/h2*3-18,23-24,32-33,42H,19-22,25-29H2,1-2H3;1-8,18H,9-13H2;1-8,18H,9-13H2,(H,25,26)(H,27,28);3-7H,8-12H2,1-2H3;2-9,16H,10H2,1H3;2-6,10,17H,7-8H2,1H3;(H,6,7);1H/t2*32-,33-,52?,53?;;;;;10-;;/m11....1../s1
• InChIKey: VYICGAPNOSQDBO-YKSOUYBKSA-N
• XLogP: 38.67
• TPSA: 597.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 262
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3709.33
LogP ≤ 5	38.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride?

The IUPAC name of 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride (CID 162147997) is 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride.

What is the SMILES notation for 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride?

The canonical SMILES for 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride is CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2.CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CCC(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)=O)c3ccccc43)(CC1)N2C(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CCC(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)=O)c3ccccc43)(CC1)N2C(=O)OCC1c2ccccc2-c2ccccc21.COC(=O)C12CCC(C(=O)OC)(CC1)N2C(=O)OCc1ccccc1.Cl.O=C(O)C(F)(F)F.O=C(OCC1c2ccccc2-c2ccccc21)N1C2(C(=O)Cl)CCC1(C(=O)Cl)CC2.O=C(OCC1c2ccccc2-c2ccccc21)N1C2(C(=O)O)CCC1(C(=O)O)CC2.

What is the InChIKey of 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride?

The InChIKey is VYICGAPNOSQDBO-YKSOUYBKSA-N. The full InChI is InChI=1S/2C53H45Cl2N3O8.C23H19Cl2NO4.C23H21NO6.C18H21NO6.C16H14O2.C15H14ClNO2.C2HF3O2.ClH/c2*1-30(59)65-45-23-43-47(40-17-9-7-15-38(40)45)32(25-54)27-56(43)49(61)52-19-21-53(22-20-52,58(52)51(63)64-29-42-36-13-5-3-11-34(36)35-12-4-6-14-37(35)42)50(62)57-28-33(26-55)48-41-18-10-8-16-39(41)46(24-44(48)57)66-31(2)60;24-19(27)22-9-10-23(12-11-22,20(25)28)26(22)21(29)30-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;25-19(26)22-9-10-23(12-11-22,20(27)28)24(22)21(29)30-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18;1-23-14(20)17-8-10-18(11-9-17,15(21)24-2)19(17)16(22)25-12-13-6-4-3-5-7-13;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-9(18)19-14-6-13-15(10(7-16)8-17-13)12-5-3-2-4-11(12)14;3-2(4,5)1(6)7;/h2*3-18,23-24,32-33,42H,19-22,25-29H2,1-2H3;1-8,18H,9-13H2;1-8,18H,9-13H2,(H,25,26)(H,27,28);3-7H,8-12H2,1-2H3;2-9,16H,10H2,1H3;2-6,10,17H,7-8H2,1H3;(H,6,7);1H/t2*32-,33-,52?,53?;;;;;10-;;/m11....1../s1.

What are the key properties of 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride?

7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 3709.33 g/mol, XLogP of 38.67, 32 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-benzyl 1-O,4-O-dimethyl 7-azabicyclo[2.2.1]heptane-1,4,7-tricarboxylate;[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate;7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;9H-fluoren-9-ylmethyl acetate;bis(9H-fluoren-9-ylmethyl 1,4-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate);9H-fluoren-9-ylmethyl 1,4-dicarbonochloridoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 162147997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).