[4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen

C26H32FN5O6S — CID 169116515

About [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen

[4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen (PubChem CID 169116515) has the molecular formula C26H32FN5O6S and a molecular weight of 561.64 g/mol. Its IUPAC name is [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen
• PubChem CID: 169116515
• Molecular Formula: C26H32FN5O6S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.21
• IUPAC Name: [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen
• SMILES: CNS(=O)(=O)Nc1cccc(Cc2c(CN3CC(CC#N)C3)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F.[H][H].[H][H]
• InChI: InChI=1S/C26H28FN5O6S.2H2/c1-29-39(35,36)30-22-6-4-5-17(24(22)27)11-20-21(15-32-13-16(14-32)9-10-28)19-8-7-18(37-26(34)31(2)3)12-23(19)38-25(20)33;;/h4-8,12,16,29-30H,9,11,13-15H2,1-3H3;2*1H
• InChIKey: SNXFFPJUKRUURF-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 144.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen?

The IUPAC name of [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen (CID 169116515) is [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen.

What is the SMILES notation for [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen?

The canonical SMILES for [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen is CNS(=O)(=O)Nc1cccc(Cc2c(CN3CC(CC#N)C3)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F.[H][H].[H][H].

What is the InChIKey of [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen?

The InChIKey is SNXFFPJUKRUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O6S.2H2/c1-29-39(35,36)30-22-6-4-5-17(24(22)27)11-20-21(15-32-13-16(14-32)9-10-28)19-8-7-18(37-26(34)31(2)3)12-23(19)38-25(20)33;;/h4-8,12,16,29-30H,9,11,13-15H2,1-3H3;2*1H.

What are the key properties of [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen?

[4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen has a molecular weight of 561.64 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen is sourced from PubChem (CID 169116515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).