4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide

C₂₉H₂₉ClFN₃O₅ — CID 156855927

About 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide

4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide (PubChem CID 156855927) has the molecular formula C₂₉H₂₉ClFN₃O₅ and a molecular weight of 554.02 g/mol. Its IUPAC name is 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
• PubChem CID: 156855927
• Molecular Formula: C₂₉H₂₉ClFN₃O₅
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.18
• IUPAC Name: 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
• SMILES: CC(=O)N1CCO[C@@H](COc2ccc(C(N)=O)c(-c3c(Cl)ccc4c3CC(CN)(c3ccccc3)O4)c2F)C1
• InChI: InChI=1S/C29H29ClFN3O5/c1-17(35)34-11-12-37-19(14-34)15-38-24-9-7-20(28(33)36)26(27(24)31)25-21-13-29(16-32,18-5-3-2-4-6-18)39-23(21)10-8-22(25)30/h2-10,19H,11-16,32H2,1H3,(H2,33,36)/t19-,29?/m1/s1
• InChIKey: JFCVYDDZSJFBAS-COBFLCELSA-N
• XLogP: 3.66
• TPSA: 117.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?

The IUPAC name of 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide (CID 156855927) is 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide.

What is the SMILES notation for 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?

The canonical SMILES for 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide is CC(=O)N1CCO[C@@H](COc2ccc(C(N)=O)c(-c3c(Cl)ccc4c3CC(CN)(c3ccccc3)O4)c2F)C1.

What is the InChIKey of 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?

The InChIKey is JFCVYDDZSJFBAS-COBFLCELSA-N. The full InChI is InChI=1S/C29H29ClFN3O5/c1-17(35)34-11-12-37-19(14-34)15-38-24-9-7-20(28(33)36)26(27(24)31)25-21-13-29(16-32,18-5-3-2-4-6-18)39-23(21)10-8-22(25)30/h2-10,19H,11-16,32H2,1H3,(H2,33,36)/t19-,29?/m1/s1.

What are the key properties of 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?

4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide has a molecular weight of 554.02 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 156855927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156855927 — identifiers, structure, computed properties (public domain)

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