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

C38H26BrCl2N3O6 — CID 6647820

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6647820) has the molecular formula C38H26BrCl2N3O6 and a molecular weight of 771.45 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6647820
• Molecular Formula: C38H26BrCl2N3O6
• Molecular Weight: 771.45 g/mol
• Exact Mass: 769.04
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)c3ccccc23)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C38H26BrCl2N3O6/c39-18-43-35(48)37(40)17-26-24(31(38(37,41)36(43)49)23-15-16-28(45)22-6-2-1-5-21(22)23)13-14-25-30(26)34(47)44(33(25)46)20-11-9-19(10-12-20)32-42-27-7-3-4-8-29(27)50-32/h1-13,15-16,25-26,30-31,45H,14,17-18H2/t25-,26+,30-,31-,37+,38-/m0/s1
• InChIKey: QHQVFEUCALLNPU-XCVOVIAFSA-N
• XLogP: 7.27
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.45
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6647820) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)c3ccccc23)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.

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

The InChIKey is QHQVFEUCALLNPU-XCVOVIAFSA-N. The full InChI is InChI=1S/C38H26BrCl2N3O6/c39-18-43-35(48)37(40)17-26-24(31(38(37,41)36(43)49)23-15-16-28(45)22-6-2-1-5-21(22)23)13-14-25-30(26)34(47)44(33(25)46)20-11-9-19(10-12-20)32-42-27-7-3-4-8-29(27)50-32/h1-13,15-16,25-26,30-31,45H,14,17-18H2/t25-,26+,30-,31-,37+,38-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-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-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-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 771.45 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(bromomethyl)-6a,9a-dichloro-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 6647820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).