5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C24H25FN2O4S — CID 123705039

About 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 123705039) has the molecular formula C24H25FN2O4S and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 123705039
• Molecular Formula: C24H25FN2O4S
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.15
• IUPAC Name: 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• SMILES: CCN1CC2C(C1)C2c1cc(F)ccc1S(=O)Nc1ccc2c(c1C(=O)O)OCC1CC21
• InChI: InChI=1S/C24H25FN2O4S/c1-2-27-9-17-18(10-27)21(17)16-8-13(25)3-6-20(16)32(30)26-19-5-4-14-15-7-12(15)11-31-23(14)22(19)24(28)29/h3-6,8,12,15,17-18,21,26H,2,7,9-11H2,1H3,(H,28,29)
• InChIKey: KORBXRWQAKWEEQ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 123705039) is 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CCN1CC2C(C1)C2c1cc(F)ccc1S(=O)Nc1ccc2c(c1C(=O)O)OCC1CC21.

What is the InChIKey of 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is KORBXRWQAKWEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S/c1-2-27-9-17-18(10-27)21(17)16-8-13(25)3-6-20(16)32(30)26-19-5-4-14-15-7-12(15)11-31-23(14)22(19)24(28)29/h3-6,8,12,15,17-18,21,26H,2,7,9-11H2,1H3,(H,28,29).

What are the key properties of 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)-4-fluorophenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 123705039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).