(1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

C30H25FN4O3 — CID 51525992

About (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

(1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 51525992) has the molecular formula C30H25FN4O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

Molecular Properties

• Compound Name: (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 51525992
• Molecular Formula: C30H25FN4O3
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.19
• IUPAC Name: (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: CC(C)C[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C30H25FN4O3/c1-16(2)15-22-24-25(28(38)34(27(24)37)18-13-11-17(31)12-14-18)30(33-22)20-8-4-6-10-23(20)35-26(36)19-7-3-5-9-21(19)32-29(30)35/h3-14,16,22,24-25,33H,15H2,1-2H3/t22-,24-,25+,30-/m0/s1
• InChIKey: FAJWQPQVTPRPQA-CCPXWOOUSA-N
• XLogP: 3.91
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The IUPAC name of (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 51525992) is (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

What is the SMILES notation for (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The canonical SMILES for (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is CC(C)C[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12.

What is the InChIKey of (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The InChIKey is FAJWQPQVTPRPQA-CCPXWOOUSA-N. The full InChI is InChI=1S/C30H25FN4O3/c1-16(2)15-22-24-25(28(38)34(27(24)37)18-13-11-17(31)12-14-18)30(33-22)20-8-4-6-10-23(20)35-26(36)19-7-3-5-9-21(19)32-29(30)35/h3-14,16,22,24-25,33H,15H2,1-2H3/t22-,24-,25+,30-/m0/s1.

What are the key properties of (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

(1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione has a molecular weight of 508.55 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is sourced from PubChem (CID 51525992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).