2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane

C34H39FN3O4P — CID 145107237

About 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane

2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane (PubChem CID 145107237) has the molecular formula C34H39FN3O4P and a molecular weight of 603.68 g/mol. Its IUPAC name is 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane.

Molecular Properties

• Compound Name: 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane
• PubChem CID: 145107237
• Molecular Formula: C34H39FN3O4P
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.27
• IUPAC Name: 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane
• SMILES: C.COc1cc(/C=C2/C(C)=C(C(NCC3=CPCC=C3)C(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1O
• InChI: InChI=1S/C33H35FN3O4P.CH4/c1-20-26(13-22-14-28(40-3)32(38)29(15-22)41-4)25-10-9-23(34)16-27(25)30(20)31(35-17-21-7-6-12-42-19-21)33(39)36-18-24-8-5-11-37(24)2;/h5-11,13-16,19,31,35,38,42H,12,17-18H2,1-4H3,(H,36,39);1H4/b26-13-
• InChIKey: XFWFDGFDCRPURQ-BQHDHOAWSA-N
• XLogP: 6.26
• TPSA: 84.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane?

The IUPAC name of 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane (CID 145107237) is 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane.

What is the SMILES notation for 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane?

The canonical SMILES for 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane is C.COc1cc(/C=C2/C(C)=C(C(NCC3=CPCC=C3)C(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1O.

What is the InChIKey of 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane?

The InChIKey is XFWFDGFDCRPURQ-BQHDHOAWSA-N. The full InChI is InChI=1S/C33H35FN3O4P.CH4/c1-20-26(13-22-14-28(40-3)32(38)29(15-22)41-4)25-10-9-23(34)16-27(25)30(20)31(35-17-21-7-6-12-42-19-21)33(39)36-18-24-8-5-11-37(24)2;/h5-11,13-16,19,31,35,38,42H,12,17-18H2,1-4H3,(H,36,39);1H4/b26-13-;.

What are the key properties of 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane?

2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane has a molecular weight of 603.68 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane is sourced from PubChem (CID 145107237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).