2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

C29H20ClFN4O3 — CID 73402612

About 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (PubChem CID 73402612) has the molecular formula C29H20ClFN4O3 and a molecular weight of 526.96 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
• PubChem CID: 73402612
• Molecular Formula: C29H20ClFN4O3
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.12
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
• SMILES: O=C1C2C3CCCN3C3(c4ccccc4-n4c3nc3ccccc3c4=O)C2C(=O)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C29H20ClFN4O3/c30-18-14-15(11-12-19(18)31)34-26(37)23-22-10-5-13-33(22)29(24(23)27(34)38)17-7-2-4-9-21(17)35-25(36)16-6-1-3-8-20(16)32-28(29)35/h1-4,6-9,11-12,14,22-24H,5,10,13H2
• InChIKey: WGKWIDAYDLOBQE-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
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 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The IUPAC name of 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (CID 73402612) is 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.

What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is O=C1C2C3CCCN3C3(c4ccccc4-n4c3nc3ccccc3c4=O)C2C(=O)N1c1ccc(F)c(Cl)c1.

What is the InChIKey of 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The InChIKey is WGKWIDAYDLOBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClFN4O3/c30-18-14-15(11-12-19(18)31)34-26(37)23-22-10-5-13-33(22)29(24(23)27(34)38)17-7-2-4-9-21(17)35-25(36)16-6-1-3-8-20(16)32-28(29)35/h1-4,6-9,11-12,14,22-24H,5,10,13H2.

What are the key properties of 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione has a molecular weight of 526.96 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is sourced from PubChem (CID 73402612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).