[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium

C27H27FN3O7+ — CID 145142073

About [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium

[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium (PubChem CID 145142073) has the molecular formula C27H27FN3O7+ and a molecular weight of 524.53 g/mol. Its IUPAC name is [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium.

Molecular Properties

• Compound Name: [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
• PubChem CID: 145142073
• Molecular Formula: C27H27FN3O7+
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.18
• IUPAC Name: [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc([NH2+]O)c(-c3cccc(C(=O)NC(CO)(CO)CO)c3)cc12
• InChI: InChI=1S/C27H26FN3O7/c1-29-26(36)23-20-10-19(16-3-2-4-17(9-16)25(35)30-27(12-32,13-33)14-34)21(31-37)11-22(20)38-24(23)15-5-7-18(28)8-6-15/h2-11,31-34,37H,12-14H2,1H3,(H,29,36)(H,30,35)/p+1
• InChIKey: OXFLFTLNZJDATA-UHFFFAOYSA-O
• XLogP: 1.30
• TPSA: 168.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium?

The IUPAC name of [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium (CID 145142073) is [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium.

What is the SMILES notation for [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium?

The canonical SMILES for [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc([NH2+]O)c(-c3cccc(C(=O)NC(CO)(CO)CO)c3)cc12.

What is the InChIKey of [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium?

The InChIKey is OXFLFTLNZJDATA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26FN3O7/c1-29-26(36)23-20-10-19(16-3-2-4-17(9-16)25(35)30-27(12-32,13-33)14-34)21(31-37)11-22(20)38-24(23)15-5-7-18(28)8-6-15/h2-11,31-34,37H,12-14H2,1H3,(H,29,36)(H,30,35)/p+1.

What are the key properties of [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium?

[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium has a molecular weight of 524.53 g/mol, XLogP of 1.30, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium is sourced from PubChem (CID 145142073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).