N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide

C26H25FN2O3 — CID 87101810

IUPACN-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(Nc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1F)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C26H25FN2O3/c27-20-8-19(26-10-14-5-15(11-26)7-16(6-14)12-26)23(30)9-22(20)29-25(32)18-13-28-21-4-2-1-3-17(21)24(18)31/h1-4,8-9,13-16,30H,5-7,10-12H2,(H,28,31)(H,29,32)
InChIKeyUKBJLCQXJSLSMI-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.09
Rot. Bonds3

About N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide

N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 87101810) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID87101810
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC NameN-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(Nc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1F)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C26H25FN2O3/c27-20-8-19(26-10-14-5-15(11-26)7-16(6-14)12-26)23(30)9-22(20)29-25(32)18-13-28-21-4-2-1-3-17(21)24(18)31/h1-4,8-9,13-16,30H,5-7,10-12H2,(H,28,31)(H,29,32)
InChIKeyUKBJLCQXJSLSMI-UHFFFAOYSA-N
XLogP5.09
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-fluoro-5-hydroxy-4-(1-methylcyclohexyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 87101825
N-(2,5-difluorophenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 30131667
N-(4-tert-butyl-5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 53247257
N-[4-[dimethyl(trideuteriomethyl)silyl]-5-hydroxy-2-[methyl-bis(trideuteriomethyl)silyl]phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 161023166
N-(5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 169084828
N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578
N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 130421660
N-(2,4-difluorophenyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 39849781
N-(2-hydroxyphenyl)-1H-indole-3-carboxamide
CID 57210773
N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138650069
N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59544162
N-(2,5-dichloro-3-pyridinyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87101826

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide (CID 87101810) is N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide is O=C(Nc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1F)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is UKBJLCQXJSLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c27-20-8-19(26-10-14-5-15(11-26)7-16(6-14)12-26)23(30)9-22(20)29-25(32)18-13-28-21-4-2-1-3-17(21)24(18)31/h1-4,8-9,13-16,30H,5-7,10-12H2,(H,28,31)(H,29,32).
What are the key properties of N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-2-fluoro-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 87101810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).