2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide

C29H25FN4O3 — CID 122589594

IUPAC2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide
SMILESO=C(Nc1ccc(F)c(NC(=O)c2ccc3nc(CN4CCC4)ccc3c2)c1)c1ccc2c(c1)OCC2
InChIInChI=1S/C29H25FN4O3/c30-24-8-7-22(32-28(35)21-3-2-18-10-13-37-27(18)15-21)16-26(24)33-29(36)20-5-9-25-19(14-20)4-6-23(31-25)17-34-11-1-12-34/h2-9,14-16H,1,10-13,17H2,(H,32,35)(H,33,36)
InChIKeyPLMDCPBKLRSABI-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.02
Rot. Bonds6

About 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide

2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide (PubChem CID 122589594) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide
PubChem CID122589594
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide
SMILESO=C(Nc1ccc(F)c(NC(=O)c2ccc3nc(CN4CCC4)ccc3c2)c1)c1ccc2c(c1)OCC2
InChIInChI=1S/C29H25FN4O3/c30-24-8-7-22(32-28(35)21-3-2-18-10-13-37-27(18)15-21)16-26(24)33-29(36)20-5-9-25-19(14-20)4-6-23(31-25)17-34-11-1-12-34/h2-9,14-16H,1,10-13,17H2,(H,32,35)(H,33,36)
InChIKeyPLMDCPBKLRSABI-UHFFFAOYSA-N
XLogP5.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide with MolForge

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Related Compounds

N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-methylphenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide
CID 122589579
N-[2-chloro-5-(2,3-dihydro-1-benzofuran-6-carbonylamino)phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide
CID 122589573
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
6-[(4-acetylpiperazin-1-yl)methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 169229503
4-(4-chlorophenyl)-N-[2-(piperidin-1-ylmethyl)quinolin-6-yl]benzamide
CID 22340293
4-(2,4-dichlorophenyl)-N-[2-(piperidin-1-ylmethyl)quinolin-6-yl]benzamide
CID 22340272
CID 169229549
CID 169229549
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 169229482
4-(4-chlorophenyl)-N-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]benzamide
CID 22340315
4-(4-chlorophenyl)-N-[2-(1,3-thiazolidin-3-ylmethyl)quinolin-6-yl]benzamide
CID 22340496
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-[[(1-ethylpiperidin-4-yl)amino]methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 169229623
6-[[(4S)-2,5-diazabicyclo[2.2.0]hexan-2-yl]methyl]-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen
CID 169229564

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide?
The IUPAC name of 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide (CID 122589594) is 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide?
The canonical SMILES for 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide is O=C(Nc1ccc(F)c(NC(=O)c2ccc3nc(CN4CCC4)ccc3c2)c1)c1ccc2c(c1)OCC2.
What is the InChIKey of 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide?
The InChIKey is PLMDCPBKLRSABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c30-24-8-7-22(32-28(35)21-3-2-18-10-13-37-27(18)15-21)16-26(24)33-29(36)20-5-9-25-19(14-20)4-6-23(31-25)17-34-11-1-12-34/h2-9,14-16H,1,10-13,17H2,(H,32,35)(H,33,36).
What are the key properties of 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide?
2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ylmethyl)-N-[5-(2,3-dihydro-1-benzofuran-6-carbonylamino)-2-fluorophenyl]quinoline-6-carboxamide is sourced from PubChem (CID 122589594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).