(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H22BrClN2O6 — CID 6662070

About (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662070) has the molecular formula C35H22BrClN2O6 and a molecular weight of 681.93 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662070
• Molecular Formula: C35H22BrClN2O6
• Molecular Weight: 681.93 g/mol
• Exact Mass: 680.03
• IUPAC Name: (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1[C@@H](c1cc(Cl)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C35H22BrClN2O6/c36-24-15-27(41)31-23(32(24)42)14-21-19(29(31)22-13-17(37)7-12-26(22)40)10-11-20-30(21)35(44)39(34(20)43)18-8-5-16(6-9-18)33-38-25-3-1-2-4-28(25)45-33/h1-10,12-13,15,20-21,29-30,40H,11,14H2/t20-,21+,29+,30-/m0/s1
• InChIKey: YBBYNAFVCSUIHY-URNJEZNFSA-N
• XLogP: 6.82
• TPSA: 117.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.93
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662070) is (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1cc(Cl)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is YBBYNAFVCSUIHY-URNJEZNFSA-N. The full InChI is InChI=1S/C35H22BrClN2O6/c36-24-15-27(41)31-23(32(24)42)14-21-19(29(31)22-13-17(37)7-12-26(22)40)10-11-20-30(21)35(44)39(34(20)43)18-8-5-16(6-9-18)33-38-25-3-1-2-4-28(25)45-33/h1-10,12-13,15,20-21,29-30,40H,11,14H2/t20-,21+,29+,30-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 681.93 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(5-chloro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).