2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide

C27H27ClFN3O5 — CID 123617775

About 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide

2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide (PubChem CID 123617775) has the molecular formula C27H27ClFN3O5 and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide.

Molecular Properties

• Compound Name: 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide
• PubChem CID: 123617775
• Molecular Formula: C27H27ClFN3O5
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide
• SMILES: O=NC(C(=O)NC(CN1CCCC1)C(O)c1cc(F)c2c(c1)OCCO2)c1ccc2cc(Cl)ccc2c1
• InChI: InChI=1S/C27H27ClFN3O5/c28-20-6-5-16-11-18(4-3-17(16)12-20)24(31-35)27(34)30-22(15-32-7-1-2-8-32)25(33)19-13-21(29)26-23(14-19)36-9-10-37-26/h3-6,11-14,22,24-25,33H,1-2,7-10,15H2,(H,30,34)
• InChIKey: LZNCMATZTYSENT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 100.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide?

The IUPAC name of 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide (CID 123617775) is 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide.

What is the SMILES notation for 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide?

The canonical SMILES for 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide is O=NC(C(=O)NC(CN1CCCC1)C(O)c1cc(F)c2c(c1)OCCO2)c1ccc2cc(Cl)ccc2c1.

What is the InChIKey of 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide?

The InChIKey is LZNCMATZTYSENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O5/c28-20-6-5-16-11-18(4-3-17(16)12-20)24(31-35)27(34)30-22(15-32-7-1-2-8-32)25(33)19-13-21(29)26-23(14-19)36-9-10-37-26/h3-6,11-14,22,24-25,33H,1-2,7-10,15H2,(H,30,34).

What are the key properties of 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide?

2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide has a molecular weight of 527.98 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloronaphthalen-2-yl)-N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-nitrosoacetamide is sourced from PubChem (CID 123617775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).