8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide

C21H20FN3O4 — CID 67322650

IUPAC8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide
SMILESO=C(NC1CCOCC1O)c1cc(Cc2ccc(=O)[nH]c2)c2cccc(F)c2n1
InChIInChI=1S/C21H20FN3O4/c22-15-3-1-2-14-13(8-12-4-5-19(27)23-10-12)9-17(24-20(14)15)21(28)25-16-6-7-29-11-18(16)26/h1-5,9-10,16,18,26H,6-8,11H2,(H,23,27)(H,25,28)
InChIKeyHJMKGXYXOPPNTL-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.53
Rot. Bonds4

About 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide

8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide (PubChem CID 67322650) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide
PubChem CID67322650
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide
SMILESO=C(NC1CCOCC1O)c1cc(Cc2ccc(=O)[nH]c2)c2cccc(F)c2n1
InChIInChI=1S/C21H20FN3O4/c22-15-3-1-2-14-13(8-12-4-5-19(27)23-10-12)9-17(24-20(14)15)21(28)25-16-6-7-29-11-18(16)26/h1-5,9-10,16,18,26H,6-8,11H2,(H,23,27)(H,25,28)
InChIKeyHJMKGXYXOPPNTL-UHFFFAOYSA-N
XLogP1.53
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(2-oxo-1H-pyridin-4-yl)methyl]quinoline-2-carboxamide
CID 53307364
8-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]quinoline-2-carboxamide
CID 53307455
5,8-difluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 53307815
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]quinoline-2-carboxamide
CID 53307086
4-[(3-fluorophenyl)methyl]-N-(3-hydroxyoxan-4-yl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 134306736
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150962121
7-[(3-fluoro-4-propanoylphenyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 159519035
8-fluoro-4-formyl-N-(2-hydroxycyclohexyl)quinoline-2-carboxamide
CID 123738490
7-[[3-fluoro-4-[2-(4-hydroxyphenyl)acetyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 160882252
tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate
CID 142503745
7-[[4-(cyclopentylmethylcarbamoyl)-3-fluorophenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 146499960
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767685

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide?
The IUPAC name of 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide (CID 67322650) is 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide?
The canonical SMILES for 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide is O=C(NC1CCOCC1O)c1cc(Cc2ccc(=O)[nH]c2)c2cccc(F)c2n1.
What is the InChIKey of 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide?
The InChIKey is HJMKGXYXOPPNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-15-3-1-2-14-13(8-12-4-5-19(27)23-10-12)9-17(24-20(14)15)21(28)25-16-6-7-29-11-18(16)26/h1-5,9-10,16,18,26H,6-8,11H2,(H,23,27)(H,25,28).
What are the key properties of 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide?
8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(3-hydroxyoxan-4-yl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]quinoline-2-carboxamide is sourced from PubChem (CID 67322650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).