N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide

C27H19FN2O5 — CID 159549515

IUPACN-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide
SMILESO=Cc1ccc2cc(C(=O)Nc3cc(CC(=O)c4ccc5c(c4)OCCO5)ccc3F)ccc2n1
InChIInChI=1S/C27H19FN2O5/c28-21-6-1-16(12-24(32)18-4-8-25-26(14-18)35-10-9-34-25)11-23(21)30-27(33)19-3-7-22-17(13-19)2-5-20(15-31)29-22/h1-8,11,13-15H,9-10,12H2,(H,30,33)
InChIKeyMFFFRGJZFRQPCF-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.64
Rot. Bonds6

About N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide

N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide (PubChem CID 159549515) has the molecular formula C27H19FN2O5 and a molecular weight of 470.46 g/mol. Its IUPAC name is N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide
PubChem CID159549515
Molecular FormulaC27H19FN2O5
Molecular Weight470.46 g/mol
Exact Mass470.13
IUPAC NameN-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide
SMILESO=Cc1ccc2cc(C(=O)Nc3cc(CC(=O)c4ccc5c(c4)OCCO5)ccc3F)ccc2n1
InChIInChI=1S/C27H19FN2O5/c28-21-6-1-16(12-24(32)18-4-8-25-26(14-18)35-10-9-34-25)11-23(21)30-27(33)19-3-7-22-17(13-19)2-5-20(15-31)29-22/h1-8,11,13-15H,9-10,12H2,(H,30,33)
InChIKeyMFFFRGJZFRQPCF-UHFFFAOYSA-N
XLogP4.64
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide 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-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[[4-(1,1,2,2,2-pentahydroxyethyl)piperazin-1-yl]methyl]quinoline-6-carboxamide
CID 134413562
N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16771364
N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191
CID 169229549
CID 169229549
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide
CID 122589594
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43973761
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16917888
N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 35101594
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide?
The IUPAC name of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide (CID 159549515) is N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide.
What is the SMILES notation for N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide?
The canonical SMILES for N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide is O=Cc1ccc2cc(C(=O)Nc3cc(CC(=O)c4ccc5c(c4)OCCO5)ccc3F)ccc2n1.
What is the InChIKey of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide?
The InChIKey is MFFFRGJZFRQPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O5/c28-21-6-1-16(12-24(32)18-4-8-25-26(14-18)35-10-9-34-25)11-23(21)30-27(33)19-3-7-22-17(13-19)2-5-20(15-31)29-22/h1-8,11,13-15H,9-10,12H2,(H,30,33).
What are the key properties of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide?
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-2-fluorophenyl]-2-formylquinoline-6-carboxamide is sourced from PubChem (CID 159549515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).