N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide

C23H24FN3O — CID 166944824

IUPACN-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide
SMILESC=C(NC(=O)N1Cc2ccc(C)cc2C1)/C(N)=C\C=C(/C)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O/c1-15-4-6-19-13-27(14-20(19)12-15)23(28)26-17(3)22(25)11-5-16(2)18-7-9-21(24)10-8-18/h4-12H,3,13-14,25H2,1-2H3,(H,26,28)/b16-5+,22-11+
InChIKeyOOFCYCYDBGIIJW-AGBSYYRGSA-N
MW377.46 g/mol
LogP4.62
Rot. Bonds4

About N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide

N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide (PubChem CID 166944824) has the molecular formula C23H24FN3O and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide
PubChem CID166944824
Molecular FormulaC23H24FN3O
Molecular Weight377.46 g/mol
Exact Mass377.19
IUPAC NameN-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide
SMILESC=C(NC(=O)N1Cc2ccc(C)cc2C1)/C(N)=C\C=C(/C)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O/c1-15-4-6-19-13-27(14-20(19)12-15)23(28)26-17(3)22(25)11-5-16(2)18-7-9-21(24)10-8-18/h4-12H,3,13-14,25H2,1-2H3,(H,26,28)/b16-5+,22-11+
InChIKeyOOFCYCYDBGIIJW-AGBSYYRGSA-N
XLogP4.62
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide (CID 166944824) is N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide is C=C(NC(=O)N1Cc2ccc(C)cc2C1)/C(N)=C\C=C(/C)c1ccc(F)cc1.
What is the InChIKey of N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is OOFCYCYDBGIIJW-AGBSYYRGSA-N. The full InChI is InChI=1S/C23H24FN3O/c1-15-4-6-19-13-27(14-20(19)12-15)23(28)26-17(3)22(25)11-5-16(2)18-7-9-21(24)10-8-18/h4-12H,3,13-14,25H2,1-2H3,(H,26,28)/b16-5+,22-11+.
What are the key properties of N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide?
N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 377.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3-amino-6-(4-fluorophenyl)hepta-1,3,5-trien-2-yl]-5-methyl-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 166944824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).