butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate

C24H23FN2O3 — CID 135349551

IUPACbutyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
SMILESCCCCOC(=O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)c(F)c1
InChIInChI=1S/C24H23FN2O3/c1-2-3-10-30-24(29)16-5-7-19(22(25)12-16)20-13-21(20)23(28)27-18-6-4-17-14-26-9-8-15(17)11-18/h4-9,11-12,14,20-21H,2-3,10,13H2,1H3,(H,27,28)
InChIKeyBCKKEZVMTKWQNM-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.07
Rot. Bonds7

About butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate

butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate (PubChem CID 135349551) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate.

Molecular Properties

Compound Namebutyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
PubChem CID135349551
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Namebutyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
SMILESCCCCOC(=O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)c(F)c1
InChIInChI=1S/C24H23FN2O3/c1-2-3-10-30-24(29)16-5-7-19(22(25)12-16)20-13-21(20)23(28)27-18-6-4-17-14-26-9-8-15(17)11-18/h4-9,11-12,14,20-21H,2-3,10,13H2,1H3,(H,27,28)
InChIKeyBCKKEZVMTKWQNM-UHFFFAOYSA-N
XLogP5.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate 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

N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 142446879
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
CID 155370547
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 7111802
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl] morpholine-4-carboxylate
CID 142446837
tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 159412877
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
butyl 4-(bromomethyl)-3-fluorobenzoate
CID 126546035

Frequently Asked Questions

What is the IUPAC name of butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate?
The IUPAC name of butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate (CID 135349551) is butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate.
What is the SMILES notation for butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate?
The canonical SMILES for butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate is CCCCOC(=O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)c(F)c1.
What is the InChIKey of butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate?
The InChIKey is BCKKEZVMTKWQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-2-3-10-30-24(29)16-5-7-19(22(25)12-16)20-13-21(20)23(28)27-18-6-4-17-14-26-9-8-15(17)11-18/h4-9,11-12,14,20-21H,2-3,10,13H2,1H3,(H,27,28).
What are the key properties of butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate?
butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate has a molecular weight of 406.46 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate is sourced from PubChem (CID 135349551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).