1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate

C16H19FI3NO3 — CID 159107261

IUPAC1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate
SMILESCC(F)OC(=O)CCCCCCNC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H19FI3NO3/c1-10(17)24-14(22)6-4-2-3-5-7-21-16(23)12-8-11(18)9-13(19)15(12)20/h8-10H,2-7H2,1H3,(H,21,23)
InChIKeyVSVIRWGPUQWTEG-UHFFFAOYSA-N
MW673.04 g/mol
LogP5.04
Rot. Bonds9

About 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate

1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate (PubChem CID 159107261) has the molecular formula C16H19FI3NO3 and a molecular weight of 673.04 g/mol. Its IUPAC name is 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate.

Molecular Properties

Compound Name1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate
PubChem CID159107261
Molecular FormulaC16H19FI3NO3
Molecular Weight673.04 g/mol
Exact Mass672.85
IUPAC Name1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate
SMILESCC(F)OC(=O)CCCCCCNC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H19FI3NO3/c1-10(17)24-14(22)6-4-2-3-5-7-21-16(23)12-8-11(18)9-13(19)15(12)20/h8-10H,2-7H2,1H3,(H,21,23)
InChIKeyVSVIRWGPUQWTEG-UHFFFAOYSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.04
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-2-oxo-7-[(2,3,5-triiodobenzoyl)amino]heptane-1-sulfonate
CID 164728151
2,3,5-triiodo-N-propylbenzamide
CID 54149296
1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)amino]propanoyloxy]ethanesulfonate
CID 156684092
methyl 4-[methyl-(2,3,5-triiodobenzoyl)amino]butanoate
CID 63408722
2,3,5-triiodobenzohydrazide
CID 15515243
trifluoromethylsulfonyl-[2-[(2,3,5-triiodobenzoyl)amino]ethyl]azanide
CID 162771697
2,3,5-triiodo-N-prop-2-enylbenzamide
CID 4551510
(2,4,5,6,7,8-hexahydroxycyclodecyl) N-[3-[(2,3,5-triiodobenzoyl)amino]propyl]carbamate
CID 138690347
methyl 4-[(4-fluoro-2-iodobenzoyl)amino]butanoate
CID 39704784
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
N-tert-butyl-2,3,5-triiodobenzamide
CID 60629696
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-2-methylbutanoic acid
CID 80538597

Frequently Asked Questions

What is the IUPAC name of 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate?
The IUPAC name of 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate (CID 159107261) is 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate.
What is the SMILES notation for 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate?
The canonical SMILES for 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate is CC(F)OC(=O)CCCCCCNC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate?
The InChIKey is VSVIRWGPUQWTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FI3NO3/c1-10(17)24-14(22)6-4-2-3-5-7-21-16(23)12-8-11(18)9-13(19)15(12)20/h8-10H,2-7H2,1H3,(H,21,23).
What are the key properties of 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate?
1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate has a molecular weight of 673.04 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl 7-[(2,3,5-triiodobenzoyl)amino]heptanoate is sourced from PubChem (CID 159107261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).