N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

C21H18FN3O5 — CID 135683020

IUPACN-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)[C@H](C)Oc3ccccc3F)cc2c1O
InChIInChI=1S/C21H18FN3O5/c1-3-10-25-20(28)14-9-8-13(11-15(14)21(25)29)19(27)24-23-18(26)12(2)30-17-7-5-4-6-16(17)22/h3-9,11-12,28-29H,1,10H2,2H3/b24-23+/t12-/m0/s1
InChIKeyVSXVIBOFTHGOIA-YRMYODQKSA-N
MW411.39 g/mol
LogP3.96
Rot. Bonds6

About N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 135683020) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
PubChem CID135683020
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC NameN-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)[C@H](C)Oc3ccccc3F)cc2c1O
InChIInChI=1S/C21H18FN3O5/c1-3-10-25-20(28)14-9-8-13(11-15(14)21(25)29)19(27)24-23-18(26)12(2)30-17-7-5-4-6-16(17)22/h3-9,11-12,28-29H,1,10H2,2H3/b24-23+/t12-/m0/s1
InChIKeyVSXVIBOFTHGOIA-YRMYODQKSA-N
XLogP3.96
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (CID 135683020) is N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is C=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)[C@H](C)Oc3ccccc3F)cc2c1O.
What is the InChIKey of N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is VSXVIBOFTHGOIA-YRMYODQKSA-N. The full InChI is InChI=1S/C21H18FN3O5/c1-3-10-25-20(28)14-9-8-13(11-15(14)21(25)29)19(27)24-23-18(26)12(2)30-17-7-5-4-6-16(17)22/h3-9,11-12,28-29H,1,10H2,2H3/b24-23+/t12-/m0/s1.
What are the key properties of N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 411.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-fluorophenoxy)propanoyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 135683020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).