N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide

C20H18FN3O5 — CID 135625196

IUPACN-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide
SMILESCOCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3F)cc2c1O
InChIInChI=1S/C20H18FN3O5/c1-29-10-4-9-24-19(27)13-8-7-12(11-15(13)20(24)28)17(25)22-23-18(26)14-5-2-3-6-16(14)21/h2-3,5-8,11,27-28H,4,9-10H2,1H3/b23-22+
InChIKeyOWIJOWYPEKMRDO-GHVJWSGMSA-N
MW399.38 g/mol
LogP3.66
Rot. Bonds6

About N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide

N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide (PubChem CID 135625196) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide
PubChem CID135625196
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC NameN-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide
SMILESCOCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3F)cc2c1O
InChIInChI=1S/C20H18FN3O5/c1-29-10-4-9-24-19(27)13-8-7-12(11-15(13)20(24)28)17(25)22-23-18(26)14-5-2-3-6-16(14)21/h2-3,5-8,11,27-28H,4,9-10H2,1H3/b23-22+
InChIKeyOWIJOWYPEKMRDO-GHVJWSGMSA-N
XLogP3.66
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide?
The IUPAC name of N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide (CID 135625196) is N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide?
The canonical SMILES for N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide is COCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3F)cc2c1O.
What is the InChIKey of N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide?
The InChIKey is OWIJOWYPEKMRDO-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-29-10-4-9-24-19(27)13-8-7-12(11-15(13)20(24)28)17(25)22-23-18(26)14-5-2-3-6-16(14)21/h2-3,5-8,11,27-28H,4,9-10H2,1H3/b23-22+.
What are the key properties of N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide?
N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide has a molecular weight of 399.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorobenzoyl)imino-1,3-dihydroxy-2-(3-methoxypropyl)isoindole-5-carboxamide is sourced from PubChem (CID 135625196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).