[(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate

C33H29FN4O5 — CID 23976679

About [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate

[(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23976679) has the molecular formula C33H29FN4O5 and a molecular weight of 580.62 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate
• PubChem CID: 23976679
• Molecular Formula: C33H29FN4O5
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.21
• IUPAC Name: [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate
• SMILES: N#Cc1ccc(NC(=O)O[C@H](c2ccc(O)c(F)c2)[C@@H](CC/C=C/C(=O)Nc2ccccc2N)Oc2ccccc2)cc1
• InChI: InChI=1S/C33H29FN4O5/c34-26-20-23(16-19-29(26)39)32(43-33(41)37-24-17-14-22(21-35)15-18-24)30(42-25-8-2-1-3-9-25)12-6-7-13-31(40)38-28-11-5-4-10-27(28)36/h1-5,7-11,13-20,30,32,39H,6,12,36H2,(H,37,41)(H,38,40)/b13-7+/t30-,32-/m1/s1
• InChIKey: FHFFYLIDLBAHOA-BHOFRCBESA-N
• XLogP: 6.70
• TPSA: 146.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate?

The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate (CID 23976679) is [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate.

What is the SMILES notation for [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate?

The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate is N#Cc1ccc(NC(=O)O[C@H](c2ccc(O)c(F)c2)[C@@H](CC/C=C/C(=O)Nc2ccccc2N)Oc2ccccc2)cc1.

What is the InChIKey of [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate?

The InChIKey is FHFFYLIDLBAHOA-BHOFRCBESA-N. The full InChI is InChI=1S/C33H29FN4O5/c34-26-20-23(16-19-29(26)39)32(43-33(41)37-24-17-14-22(21-35)15-18-24)30(42-25-8-2-1-3-9-25)12-6-7-13-31(40)38-28-11-5-4-10-27(28)36/h1-5,7-11,13-20,30,32,39H,6,12,36H2,(H,37,41)(H,38,40)/b13-7+/t30-,32-/m1/s1.

What are the key properties of [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate?

[(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 580.62 g/mol, XLogP of 6.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23976679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).