8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H23BrCl2FN5O9 — CID 4259350

IUPAC8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4c4ccc(O)c(F)c4)C3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C29H23BrCl2FN5O9/c1-34(2)23-18(37(44)45)8-13(9-19(23)38(46)47)36-24(40)15-5-4-14-16(21(15)25(36)41)10-28(31)26(42)35(11-30)27(43)29(28,32)22(14)12-3-6-20(39)17(33)7-12/h3-4,6-9,15-16,21-22,39H,5,10-11H2,1-2H3
InChIKeyZQEHEBHRPBIRCX-UHFFFAOYSA-N
MW755.34 g/mol
LogP4.33
Rot. Bonds6

About 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4259350) has the molecular formula C29H23BrCl2FN5O9 and a molecular weight of 755.34 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4259350
Molecular FormulaC29H23BrCl2FN5O9
Molecular Weight755.34 g/mol
Exact Mass753.00
IUPAC Name8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4c4ccc(O)c(F)c4)C3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C29H23BrCl2FN5O9/c1-34(2)23-18(37(44)45)8-13(9-19(23)38(46)47)36-24(40)15-5-4-14-16(21(15)25(36)41)10-28(31)26(42)35(11-30)27(43)29(28,32)22(14)12-3-6-20(39)17(33)7-12/h3-4,6-9,15-16,21-22,39H,5,10-11H2,1-2H3
InChIKeyZQEHEBHRPBIRCX-UHFFFAOYSA-N
XLogP4.33
TPSA184.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644673
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4208411
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644559
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4060959
methyl 8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 5109577
8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4284770
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-2-(4-bromophenyl)-6a,9a-dichloro-6-(4-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645079
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118771
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4139450
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645965
6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4219070
8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3614392

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4259350) is 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4c4ccc(O)c(F)c4)C3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ZQEHEBHRPBIRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrCl2FN5O9/c1-34(2)23-18(37(44)45)8-13(9-19(23)38(46)47)36-24(40)15-5-4-14-16(21(15)25(36)41)10-28(31)26(42)35(11-30)27(43)29(28,32)22(14)12-3-6-20(39)17(33)7-12/h3-4,6-9,15-16,21-22,39H,5,10-11H2,1-2H3.
What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 755.34 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4259350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).