(6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione

C27H21Cl2FN4O2 — CID 25120793

About (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione

(6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione (PubChem CID 25120793) has the molecular formula C27H21Cl2FN4O2 and a molecular weight of 523.40 g/mol. Its IUPAC name is (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione.

Molecular Properties

• Compound Name: (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione
• PubChem CID: 25120793
• Molecular Formula: C27H21Cl2FN4O2
• Molecular Weight: 523.40 g/mol
• Exact Mass: 522.10
• IUPAC Name: (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione
• SMILES: Cc1ccc(F)cc1[C@H]1N2CC(=O)NN=C2C[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C27H21Cl2FN4O2/c1-14-5-7-18(30)11-19(14)25-27(20-8-6-17(29)10-22(20)31-26(27)36)21(15-3-2-4-16(28)9-15)12-23-32-33-24(35)13-34(23)25/h2-11,21,25H,12-13H2,1H3,(H,31,36)(H,33,35)/t21-,25+,27?/m0/s1
• InChIKey: MFJKOZLIXROBFO-WLUWSMMMSA-N
• XLogP: 5.30
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione?

The IUPAC name of (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione (CID 25120793) is (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione.

What is the SMILES notation for (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione?

The canonical SMILES for (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione is Cc1ccc(F)cc1[C@H]1N2CC(=O)NN=C2C[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione?

The InChIKey is MFJKOZLIXROBFO-WLUWSMMMSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O2/c1-14-5-7-18(30)11-19(14)25-27(20-8-6-17(29)10-22(20)31-26(27)36)21(15-3-2-4-16(28)9-15)12-23-32-33-24(35)13-34(23)25/h2-11,21,25H,12-13H2,1H3,(H,31,36)(H,33,35)/t21-,25+,27?/m0/s1.

What are the key properties of (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione?

(6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione has a molecular weight of 523.40 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione is sourced from PubChem (CID 25120793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).