(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C40H29FN2O7 — CID 6660327

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3cccc(F)c3O)C3=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C40H29FN2O7/c41-32-16-8-15-28(37(32)46)35-26-17-18-27-34(39(48)42(38(27)47)24-13-7-14-25(19-24)43(49)50)30(26)20-31-36(45)29(22-9-3-1-4-10-22)21-33(44)40(31,35)23-11-5-2-6-12-23/h1-17,19,21,27,30-31,34-35,46H,18,20H2/t27-,30+,31-,34-,35+,40-/m0/s1
InChIKeyWYPBTCNMABGZRB-CXHDXQJHSA-N
MW668.68 g/mol
LogP6.47
Rot. Bonds5

About (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6660327) has the molecular formula C40H29FN2O7 and a molecular weight of 668.68 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6660327
Molecular FormulaC40H29FN2O7
Molecular Weight668.68 g/mol
Exact Mass668.20
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3cccc(F)c3O)C3=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C40H29FN2O7/c41-32-16-8-15-28(37(32)46)35-26-17-18-27-34(39(48)42(38(27)47)24-13-7-14-25(19-24)43(49)50)30(26)20-31-36(45)29(22-9-3-1-4-10-22)21-33(44)40(31,35)23-11-5-2-6-12-23/h1-17,19,21,27,30-31,34-35,46H,18,20H2/t27-,30+,31-,34-,35+,40-/m0/s1
InChIKeyWYPBTCNMABGZRB-CXHDXQJHSA-N
XLogP6.47
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661125
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660441
6-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4638598
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661353
6-(2-chloro-4-hydroxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3551579
6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4575837
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-prop-2-enylphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660746
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6660301
[3-[6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 5065120
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660955
6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3627159
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661467

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6660327) is (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3cccc(F)c3O)C3=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@@H]12.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is WYPBTCNMABGZRB-CXHDXQJHSA-N. The full InChI is InChI=1S/C40H29FN2O7/c41-32-16-8-15-28(37(32)46)35-26-17-18-27-34(39(48)42(38(27)47)24-13-7-14-25(19-24)43(49)50)30(26)20-31-36(45)29(22-9-3-1-4-10-22)21-33(44)40(31,35)23-11-5-2-6-12-23/h1-17,19,21,27,30-31,34-35,46H,18,20H2/t27-,30+,31-,34-,35+,40-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 668.68 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6660327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).