6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide

C17H15FN2O4 — CID 95212983

About 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide

6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 95212983) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 95212983
• Molecular Formula: C17H15FN2O4
• Molecular Weight: 330.32 g/mol
• Exact Mass: 330.10
• IUPAC Name: 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: NC[C@@H]1Cc2cc(F)cc(-c3cc4c(cc3C(N)=O)OCO4)c2O1
• InChI: InChI=1S/C17H15FN2O4/c18-9-1-8-2-10(6-19)24-16(8)12(3-9)11-4-14-15(23-7-22-14)5-13(11)17(20)21/h1,3-5,10H,2,6-7,19H2,(H2,20,21)/t10-/m0/s1
• InChIKey: DZRUHNYNAURNSM-JTQLQIEISA-N
• XLogP: 1.58
• TPSA: 96.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.32
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide (CID 95212983) is 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide is NC[C@@H]1Cc2cc(F)cc(-c3cc4c(cc3C(N)=O)OCO4)c2O1.

What is the InChIKey of 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is DZRUHNYNAURNSM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-9-1-8-2-10(6-19)24-16(8)12(3-9)11-4-14-15(23-7-22-14)5-13(11)17(20)21/h1,3-5,10H,2,6-7,19H2,(H2,20,21)/t10-/m0/s1.

What are the key properties of 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide?

6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 330.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 95212983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).