9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C36H26BrClF3N3O6 — CID 4523031

IUPAC9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(c4ccc(OCc5ccccc5)cc4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
InChIInChI=1S/C36H26BrClF3N3O6/c1-43(33-25(38)11-12-28(42-33)36(39,40)41)44-34(48)21-10-9-19-22(30(21)35(44)49)14-23-31(27(46)15-24(37)32(23)47)29(19)20-8-7-18(13-26(20)45)50-16-17-5-3-2-4-6-17/h2-9,11-13,15,21-22,29-30,45H,10,14,16H2,1H3
InChIKeyQEVFWLCQBFFHCF-UHFFFAOYSA-N
MW768.97 g/mol
LogP6.85
Rot. Bonds6

About 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4523031) has the molecular formula C36H26BrClF3N3O6 and a molecular weight of 768.97 g/mol. Its IUPAC name is 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4523031
Molecular FormulaC36H26BrClF3N3O6
Molecular Weight768.97 g/mol
Exact Mass767.06
IUPAC Name9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(c4ccc(OCc5ccccc5)cc4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
InChIInChI=1S/C36H26BrClF3N3O6/c1-43(33-25(38)11-12-28(42-33)36(39,40)41)44-34(48)21-10-9-19-22(30(21)35(44)49)14-23-31(27(46)15-24(37)32(23)47)29(19)20-8-7-18(13-26(20)45)50-16-17-5-3-2-4-6-17/h2-9,11-13,15,21-22,29-30,45H,10,14,16H2,1H3
InChIKeyQEVFWLCQBFFHCF-UHFFFAOYSA-N
XLogP6.85
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.97
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,11aS,11bR)-9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662232
9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3634434
9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3298635
2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4525592
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664740
(3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662802
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662288
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666260
(3aS,6S,11aS,11bR)-6-(2-chloro-4-hydroxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665576
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665158
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663790
9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3479024

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4523031) is 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(c4ccc(OCc5ccccc5)cc4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.
What is the InChIKey of 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is QEVFWLCQBFFHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26BrClF3N3O6/c1-43(33-25(38)11-12-28(42-33)36(39,40)41)44-34(48)21-10-9-19-22(30(21)35(44)49)14-23-31(27(46)15-24(37)32(23)47)29(19)20-8-7-18(13-26(20)45)50-16-17-5-3-2-4-6-17/h2-9,11-13,15,21-22,29-30,45H,10,14,16H2,1H3.
What are the key properties of 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 768.97 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4523031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).