2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane

C210H252Br10N12O26Sn — CID 157130077

IUPAC2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane
SMILESBrc1ccc2c(c1)CCc1cc(Br)ccc1-2.Brc1ccc2c(c1)COCc1cc(Br)ccc1-2.Brc1ccc2c(ccc3cc(Br)ccc32)c1.C.C.C.C.C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)COCc2cc(-c4cnc(C5CCCC5)[nH]4)ccc2-3)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C.O=C(CBr)c1ccc2c(c1)COCc1cc(C(=O)CBr)ccc1-2.OCc1cc(Br)ccc1-c1ccc(Br)cc1CO
InChIInChI=1S/C43H53N7O7.C35H40N4O3.C34H39NO9.C18H14Br2O3.C14H12Br2O2.C14H10Br2O.C14H10Br2.C14H8Br2.C4H7O.3C4H9.8CH4.Sn/c1-24(2)37(47-42(53)55-5)40(51)49-15-7-9-35(49)33-19-28(20-44-33)26-11-13-31-29(17-26)22-57-23-30-18-27(12-14-32(30)31)34-21-45-39(46-34)36-10-8-16-50(36)41(52)38(25(3)4)48-43(54)56-6;1-35(2,3)42-34(40)39-14-6-9-32(39)30-17-25(18-36-30)23-10-12-28-26(15-23)20-41-21-27-16-24(11-13-29(27)28)31-19-37-33(38-31)22-7-4-5-8-22;1-34(2,3)44-33(40)35-14-6-9-28(35)32(39)43-20-30(37)23-11-13-27-25(16-23)18-41-17-24-15-22(10-12-26(24)27)29(36)19-42-31(38)21-7-4-5-8-21;19-7-17(21)11-1-3-15-13(5-11)9-23-10-14-6-12(18(22)8-20)2-4-16(14)15;15-11-1-3-13(9(5-11)7-17)14-4-2-12(16)6-10(14)8-18;15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13;2*15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13;1-3-5-4-2;3*1-3-4-2;;;;;;;;;/h11-14,17-18,20-21,24-25,35-38H,7-10,15-16,19,22-23H2,1-6H3,(H,45,46)(H,47,53)(H,48,54);10-13,15-16,18-19,22,32H,4-9,14,17,20-21H2,1-3H3,(H,37,38);10-13,15-16,21,28H,4-9,14,17-20H2,1-3H3;1-6H,7-10H2;1-6,17-18H,7-8H2;1-6H,7-8H2;3-8H,1-2H2;1-8H;1,4H2,2H3;3*1,3-4H2,2H3;8*1H4;/t35-,36-,37-,38-;32-;28-;;;;;;;;;;;;;;;;;;/m000................../s1
InChIKeyAIYSJRQILMGREV-WKELLECYSA-N
MW4278.13 g/mol
LogP54.64
Rot. Bonds41

About 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane

2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane (PubChem CID 157130077) has the molecular formula C210H252Br10N12O26Sn and a molecular weight of 4278.13 g/mol. Its IUPAC name is 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane
PubChem CID157130077
Molecular FormulaC210H252Br10N12O26Sn
Molecular Weight4278.13 g/mol
Exact Mass4266.96
IUPAC Name2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane
SMILESBrc1ccc2c(c1)CCc1cc(Br)ccc1-2.Brc1ccc2c(c1)COCc1cc(Br)ccc1-2.Brc1ccc2c(ccc3cc(Br)ccc32)c1.C.C.C.C.C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)COCc2cc(-c4cnc(C5CCCC5)[nH]4)ccc2-3)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C.O=C(CBr)c1ccc2c(c1)COCc1cc(C(=O)CBr)ccc1-2.OCc1cc(Br)ccc1-c1ccc(Br)cc1CO
InChIInChI=1S/C43H53N7O7.C35H40N4O3.C34H39NO9.C18H14Br2O3.C14H12Br2O2.C14H10Br2O.C14H10Br2.C14H8Br2.C4H7O.3C4H9.8CH4.Sn/c1-24(2)37(47-42(53)55-5)40(51)49-15-7-9-35(49)33-19-28(20-44-33)26-11-13-31-29(17-26)22-57-23-30-18-27(12-14-32(30)31)34-21-45-39(46-34)36-10-8-16-50(36)41(52)38(25(3)4)48-43(54)56-6;1-35(2,3)42-34(40)39-14-6-9-32(39)30-17-25(18-36-30)23-10-12-28-26(15-23)20-41-21-27-16-24(11-13-29(27)28)31-19-37-33(38-31)22-7-4-5-8-22;1-34(2,3)44-33(40)35-14-6-9-28(35)32(39)43-20-30(37)23-11-13-27-25(16-23)18-41-17-24-15-22(10-12-26(24)27)29(36)19-42-31(38)21-7-4-5-8-21;19-7-17(21)11-1-3-15-13(5-11)9-23-10-14-6-12(18(22)8-20)2-4-16(14)15;15-11-1-3-13(9(5-11)7-17)14-4-2-12(16)6-10(14)8-18;15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13;2*15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13;1-3-5-4-2;3*1-3-4-2;;;;;;;;;/h11-14,17-18,20-21,24-25,35-38H,7-10,15-16,19,22-23H2,1-6H3,(H,45,46)(H,47,53)(H,48,54);10-13,15-16,18-19,22,32H,4-9,14,17,20-21H2,1-3H3,(H,37,38);10-13,15-16,21,28H,4-9,14,17-20H2,1-3H3;1-6H,7-10H2;1-6,17-18H,7-8H2;1-6H,7-8H2;3-8H,1-2H2;1-8H;1,4H2,2H3;3*1,3-4H2,2H3;8*1H4;/t35-,36-,37-,38-;32-;28-;;;;;;;;;;;;;;;;;;/m000................../s1
InChIKeyAIYSJRQILMGREV-WKELLECYSA-N
XLogP54.64
TPSA475.16 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds41
Heavy Atoms259
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004278.13
LogP ≤ 554.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane (CID 157130077) is 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane is Brc1ccc2c(c1)CCc1cc(Br)ccc1-2.Brc1ccc2c(c1)COCc1cc(Br)ccc1-2.Brc1ccc2c(ccc3cc(Br)ccc32)c1.C.C.C.C.C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)COCc2cc(-c4cnc(C5CCCC5)[nH]4)ccc2-3)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C.O=C(CBr)c1ccc2c(c1)COCc1cc(C(=O)CBr)ccc1-2.OCc1cc(Br)ccc1-c1ccc(Br)cc1CO.
What is the InChIKey of 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is AIYSJRQILMGREV-WKELLECYSA-N. The full InChI is InChI=1S/C43H53N7O7.C35H40N4O3.C34H39NO9.C18H14Br2O3.C14H12Br2O2.C14H10Br2O.C14H10Br2.C14H8Br2.C4H7O.3C4H9.8CH4.Sn/c1-24(2)37(47-42(53)55-5)40(51)49-15-7-9-35(49)33-19-28(20-44-33)26-11-13-31-29(17-26)22-57-23-30-18-27(12-14-32(30)31)34-21-45-39(46-34)36-10-8-16-50(36)41(52)38(25(3)4)48-43(54)56-6;1-35(2,3)42-34(40)39-14-6-9-32(39)30-17-25(18-36-30)23-10-12-28-26(15-23)20-41-21-27-16-24(11-13-29(27)28)31-19-37-33(38-31)22-7-4-5-8-22;1-34(2,3)44-33(40)35-14-6-9-28(35)32(39)43-20-30(37)23-11-13-27-25(16-23)18-41-17-24-15-22(10-12-26(24)27)29(36)19-42-31(38)21-7-4-5-8-21;19-7-17(21)11-1-3-15-13(5-11)9-23-10-14-6-12(18(22)8-20)2-4-16(14)15;15-11-1-3-13(9(5-11)7-17)14-4-2-12(16)6-10(14)8-18;15-11-1-3-13-9(5-11)7-17-8-10-6-12(16)2-4-14(10)13;2*15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13;1-3-5-4-2;3*1-3-4-2;;;;;;;;;/h11-14,17-18,20-21,24-25,35-38H,7-10,15-16,19,22-23H2,1-6H3,(H,45,46)(H,47,53)(H,48,54);10-13,15-16,18-19,22,32H,4-9,14,17,20-21H2,1-3H3,(H,37,38);10-13,15-16,21,28H,4-9,14,17-20H2,1-3H3;1-6H,7-10H2;1-6,17-18H,7-8H2;1-6H,7-8H2;3-8H,1-2H2;1-8H;1,4H2,2H3;3*1,3-4H2,2H3;8*1H4;/t35-,36-,37-,38-;32-;28-;;;;;;;;;;;;;;;;;;/m000................../s1.
What are the key properties of 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane?
2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 4278.13 g/mol, XLogP of 54.64, 41 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]ethanone;[5-bromo-2-[4-bromo-2-(hydroxymethyl)phenyl]phenyl]methanol;1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;2,7-dibromo-9,10-dihydrophenanthrene;2,7-dibromophenanthrene;methane;methyl N-[(2S)-1-[(2S)-2-[4-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 157130077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).