4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide

C26H27FN4O5S — CID 177150844

About 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide

4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide (PubChem CID 177150844) has the molecular formula C26H27FN4O5S and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide
• PubChem CID: 177150844
• Molecular Formula: C26H27FN4O5S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.17
• IUPAC Name: 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide
• SMILES: CNC(=O)c1cc(OC)c(S(=O)Nc2noc3c2CC2(CC2)c2ccc(N4CC(F)C4)cc2-3)c(OC)c1
• InChI: InChI=1S/C26H27FN4O5S/c1-28-25(32)14-8-20(34-2)23(21(9-14)35-3)37(33)30-24-18-11-26(6-7-26)19-5-4-16(31-12-15(27)13-31)10-17(19)22(18)36-29-24/h4-5,8-10,15H,6-7,11-13H2,1-3H3,(H,28,32)(H,29,30)
• InChIKey: FWXDOZVSMRFAAK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide?

The IUPAC name of 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide (CID 177150844) is 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide.

What is the SMILES notation for 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide?

The canonical SMILES for 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide is CNC(=O)c1cc(OC)c(S(=O)Nc2noc3c2CC2(CC2)c2ccc(N4CC(F)C4)cc2-3)c(OC)c1.

What is the InChIKey of 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide?

The InChIKey is FWXDOZVSMRFAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5S/c1-28-25(32)14-8-20(34-2)23(21(9-14)35-3)37(33)30-24-18-11-26(6-7-26)19-5-4-16(31-12-15(27)13-31)10-17(19)22(18)36-29-24/h4-5,8-10,15H,6-7,11-13H2,1-3H3,(H,28,32)(H,29,30).

What are the key properties of 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide?

4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide has a molecular weight of 526.59 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3-fluoroazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]sulfinamoyl-3,5-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 177150844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).