(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H29Cl2FN2O5 — CID 6647894

About (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6647894) has the molecular formula C34H29Cl2FN2O5 and a molecular weight of 635.52 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6647894
• Molecular Formula: C34H29Cl2FN2O5
• Molecular Weight: 635.52 g/mol
• Exact Mass: 634.14
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)c3ccccc23)C1=O
• InChI: InChI=1S/C34H29Cl2FN2O5/c1-32(2,3)39-28(41)23-13-12-22-24(26(23)29(39)42)16-33(35)30(43)38(18-10-8-17(37)9-11-18)31(44)34(33,36)27(22)21-14-15-25(40)20-7-5-4-6-19(20)21/h4-12,14-15,23-24,26-27,40H,13,16H2,1-3H3/t23-,24+,26-,27-,33+,34-/m0/s1
• InChIKey: ZFCYXBCGLQXONH-UNFBKYSKSA-N
• XLogP: 6.05
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.52
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6647894) is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(C)(C)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)c3ccccc23)C1=O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ZFCYXBCGLQXONH-UNFBKYSKSA-N. The full InChI is InChI=1S/C34H29Cl2FN2O5/c1-32(2,3)39-28(41)23-13-12-22-24(26(23)29(39)42)16-33(35)30(43)38(18-10-8-17(37)9-11-18)31(44)34(33,36)27(22)21-14-15-25(40)20-7-5-4-6-19(20)21/h4-12,14-15,23-24,26-27,40H,13,16H2,1-3H3/t23-,24+,26-,27-,33+,34-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 635.52 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6647894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).