6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide

C28H28ClFN6O3 — CID 165133722

About 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide

6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide (PubChem CID 165133722) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide
• PubChem CID: 165133722
• Molecular Formula: C28H28ClFN6O3
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.19
• IUPAC Name: 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide
• SMILES: CN1CCCC1c1ccc(CNC(=O)c2cnnc(N3CC[C@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2)cc1
• InChI: InChI=1S/C28H28ClFN6O3/c1-35-11-2-3-22(35)18-6-4-17(5-7-18)14-31-26(37)19-13-23(34-32-15-19)36-12-10-28(16-36)24-21(33-27(38)39-28)9-8-20(29)25(24)30/h4-9,13,15,22H,2-3,10-12,14,16H2,1H3,(H,31,37)(H,33,38)/t22?,28-/m1/s1
• InChIKey: LUWILBDCLREUSG-AALRHGRASA-N
• XLogP: 4.63
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide?

The IUPAC name of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide (CID 165133722) is 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide.

What is the SMILES notation for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide?

The canonical SMILES for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide is CN1CCCC1c1ccc(CNC(=O)c2cnnc(N3CC[C@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2)cc1.

What is the InChIKey of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide?

The InChIKey is LUWILBDCLREUSG-AALRHGRASA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-35-11-2-3-22(35)18-6-4-17(5-7-18)14-31-26(37)19-13-23(34-32-15-19)36-12-10-28(16-36)24-21(33-27(38)39-28)9-8-20(29)25(24)30/h4-9,13,15,22H,2-3,10-12,14,16H2,1H3,(H,31,37)(H,33,38)/t22?,28-/m1/s1.

What are the key properties of 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide?

6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide has a molecular weight of 551.02 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 165133722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).