(6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H25BrFNO4 — CID 6612792

About (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6612792) has the molecular formula C30H25BrFNO4 and a molecular weight of 562.44 g/mol. Its IUPAC name is (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6612792
• Molecular Formula: C30H25BrFNO4
• Molecular Weight: 562.44 g/mol
• Exact Mass: 561.10
• IUPAC Name: (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)[C@@H]2CC3C(=CCC4C(=O)N(c5ccccc5)C(=O)C43)[C@H](c3ccc(F)c(Br)c3)[C@]2(C)C1=O
• InChI: InChI=1S/C30H25BrFNO4/c1-15-12-24(34)21-14-20-18(26(30(21,2)27(15)35)16-8-11-23(32)22(31)13-16)9-10-19-25(20)29(37)33(28(19)36)17-6-4-3-5-7-17/h3-9,11-13,19-21,25-26H,10,14H2,1-2H3/t19?,20?,21-,25?,26-,30+/m0/s1
• InChIKey: HXMVXDLQJWTXSU-VBQWBPOQSA-N
• XLogP: 5.55
• TPSA: 71.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6612792) is (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)[C@@H]2CC3C(=CCC4C(=O)N(c5ccccc5)C(=O)C43)[C@H](c3ccc(F)c(Br)c3)[C@]2(C)C1=O.

What is the InChIKey of (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is HXMVXDLQJWTXSU-VBQWBPOQSA-N. The full InChI is InChI=1S/C30H25BrFNO4/c1-15-12-24(34)21-14-20-18(26(30(21,2)27(15)35)16-8-11-23(32)22(31)13-16)9-10-19-25(20)29(37)33(28(19)36)17-6-4-3-5-7-17/h3-9,11-13,19-21,25-26H,10,14H2,1-2H3/t19?,20?,21-,25?,26-,30+/m0/s1.

What are the key properties of (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 562.44 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,6aS,10aR)-6-(3-bromo-4-fluorophenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6612792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).