N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide

C21H21FN4O — CID 89183254

IUPACN-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESC=C/C=C(\C=C/N)c1ccc(N)c(NC(=O)N2Cc3cccc(F)c3C2)c1
InChIInChI=1S/C21H21FN4O/c1-2-4-14(9-10-23)15-7-8-19(24)20(11-15)25-21(27)26-12-16-5-3-6-18(22)17(16)13-26/h2-11H,1,12-13,23-24H2,(H,25,27)/b10-9-,14-4+
InChIKeyJXMSWBFKWPAZBP-WPFBOKFSSA-N
MW364.42 g/mol
LogP4.00
Rot. Bonds4

About N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide

N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide (PubChem CID 89183254) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
PubChem CID89183254
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC NameN-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESC=C/C=C(\C=C/N)c1ccc(N)c(NC(=O)N2Cc3cccc(F)c3C2)c1
InChIInChI=1S/C21H21FN4O/c1-2-4-14(9-10-23)15-7-8-19(24)20(11-15)25-21(27)26-12-16-5-3-6-18(22)17(16)13-26/h2-11H,1,12-13,23-24H2,(H,25,27)/b10-9-,14-4+
InChIKeyJXMSWBFKWPAZBP-WPFBOKFSSA-N
XLogP4.00
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide (CID 89183254) is N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide is C=C/C=C(\C=C/N)c1ccc(N)c(NC(=O)N2Cc3cccc(F)c3C2)c1.
What is the InChIKey of N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is JXMSWBFKWPAZBP-WPFBOKFSSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-2-4-14(9-10-23)15-7-8-19(24)20(11-15)25-21(27)26-12-16-5-3-6-18(22)17(16)13-26/h2-11H,1,12-13,23-24H2,(H,25,27)/b10-9-,14-4+.
What are the key properties of N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide?
N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 89183254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).