2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide

C20H18FN3O4 — CID 135460199

IUPAC2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc(F)cc3)cc2c1O
InChIInChI=1S/C20H18FN3O4/c1-2-3-10-24-19(27)15-9-6-13(11-16(15)20(24)28)18(26)23-22-17(25)12-4-7-14(21)8-5-12/h4-9,11,27-28H,2-3,10H2,1H3/b23-22+
InChIKeyHIBRWVHSXYACAE-GHVJWSGMSA-N
MW383.38 g/mol
LogP4.42
Rot. Bonds5

About 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide

2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 135460199) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID135460199
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc(F)cc3)cc2c1O
InChIInChI=1S/C20H18FN3O4/c1-2-3-10-24-19(27)15-9-6-13(11-16(15)20(24)28)18(26)23-22-17(25)12-4-7-14(21)8-5-12/h4-9,11,27-28H,2-3,10H2,1H3/b23-22+
InChIKeyHIBRWVHSXYACAE-GHVJWSGMSA-N
XLogP4.42
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide (CID 135460199) is 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide is CCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc(F)cc3)cc2c1O.
What is the InChIKey of 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is HIBRWVHSXYACAE-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-2-3-10-24-19(27)15-9-6-13(11-16(15)20(24)28)18(26)23-22-17(25)12-4-7-14(21)8-5-12/h4-9,11,27-28H,2-3,10H2,1H3/b23-22+.
What are the key properties of 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 383.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(4-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 135460199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).