[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)

C148H182Br6N2O25Sn2 — CID 159222780

About [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)

[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane) (PubChem CID 159222780) has the molecular formula C148H182Br6N2O25Sn2 and a molecular weight of 3105.92 g/mol. Its IUPAC name is [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane).

Molecular Properties

• Compound Name: [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)
• PubChem CID: 159222780
• Molecular Formula: C148H182Br6N2O25Sn2
• Molecular Weight: 3105.92 g/mol
• Exact Mass: 3100.62
• IUPAC Name: [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)
• SMILES: Brc1ccc2c(c1)COCc1cc(Br)ccc1-2.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(Br)ccc1-2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2.O=C(CBr)c1ccc2c(c1)COCc1cc(Br)ccc1-2.O=C(CBr)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2
• InChI: InChI=1S/C36H41NO9.C26H28BrNO6.C24H23BrO5.C16H12Br2O2.C14H10Br2O.2C4H7O.6C4H9.2Sn/c1-36(2,3)46-35(42)37-27-11-8-24(16-27)32(37)34(41)45-20-31(39)23-10-13-29-26(15-23)18-43-17-25-14-22(9-12-28(25)29)30(38)19-44-33(40)21-6-4-5-7-21;1-26(2,3)34-25(31)28-10-4-5-22(28)24(30)33-15-23(29)16-6-8-20-17(11-16)13-32-14-18-12-19(27)7-9-21(18)20;25-11-22(26)16-5-7-20-18(9-16)12-29-13-19-10-17(6-8-21(19)20)23(27)14-30-24(28)15-3-1-2-4-15;17-7-16(19)10-1-3-14-11(5-10)8-20-9-12-6-13(18)2-4-15(12)14;15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13;2*1-3-5-4-2;6*1-3-4-2;;/h9-10,12-15,21,24,27,32H,4-8,11,16-20H2,1-3H3;6-9,11-12,22H,4-5,10,13-15H2,1-3H3;5-10,15H,1-4,11-14H2;1-6H,7-9H2;1-6H,7-8H2;2*1,4H2,2H3;6*1,3-4H2,2H3;;/t24-,27+,32-;22-;;;;;;;;;;;;;/m00............./s1
• InChIKey: KRXFSKSIYJRXNN-NFKBCVLRSA-N
• XLogP: 37.45
• TPSA: 331.31 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 44
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3105.92
LogP ≤ 5	37.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)?

The IUPAC name of [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane) (CID 159222780) is [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane).

What is the SMILES notation for [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)?

The canonical SMILES for [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane) is Brc1ccc2c(c1)COCc1cc(Br)ccc1-2.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(Br)ccc1-2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2.O=C(CBr)c1ccc2c(c1)COCc1cc(Br)ccc1-2.O=C(CBr)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2.

What is the InChIKey of [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)?

The InChIKey is KRXFSKSIYJRXNN-NFKBCVLRSA-N. The full InChI is InChI=1S/C36H41NO9.C26H28BrNO6.C24H23BrO5.C16H12Br2O2.C14H10Br2O.2C4H7O.6C4H9.2Sn/c1-36(2,3)46-35(42)37-27-11-8-24(16-27)32(37)34(41)45-20-31(39)23-10-13-29-26(15-23)18-43-17-25-14-22(9-12-28(25)29)30(38)19-44-33(40)21-6-4-5-7-21;1-26(2,3)34-25(31)28-10-4-5-22(28)24(30)33-15-23(29)16-6-8-20-17(11-16)13-32-14-18-12-19(27)7-9-21(18)20;25-11-22(26)16-5-7-20-18(9-16)12-29-13-19-10-17(6-8-21(19)20)23(27)14-30-24(28)15-3-1-2-4-15;17-7-16(19)10-1-3-14-11(5-10)8-20-9-12-6-13(18)2-4-15(12)14;15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13;2*1-3-5-4-2;6*1-3-4-2;;/h9-10,12-15,21,24,27,32H,4-8,11,16-20H2,1-3H3;6-9,11-12,22H,4-5,10,13-15H2,1-3H3;5-10,15H,1-4,11-14H2;1-6H,7-9H2;1-6H,7-8H2;2*1,4H2,2H3;6*1,3-4H2,2H3;;/t24-,27+,32-;22-;;;;;;;;;;;;;/m00............./s1.

What are the key properties of [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)?

[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane) has a molecular weight of 3105.92 g/mol, XLogP of 37.45, 44 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane) is sourced from PubChem (CID 159222780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).