N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C25H24FN3O4 — CID 129159101

IUPACN-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCC(C)(O)CNC(=O)c1cc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)ccc1F
InChIInChI=1S/C25H24FN3O4/c1-25(2,32)14-29-24(31)20-9-15(3-6-21(20)26)11-28-23(30)16-4-5-18-17(10-16)13-33-22-12-27-8-7-19(18)22/h3-10,12,32H,11,13-14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyDQKGGNWLPPOHTN-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.21
Rot. Bonds6

About N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 129159101) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID129159101
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC NameN-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCC(C)(O)CNC(=O)c1cc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)ccc1F
InChIInChI=1S/C25H24FN3O4/c1-25(2,32)14-29-24(31)20-9-15(3-6-21(20)26)11-28-23(30)16-4-5-18-17(10-16)13-33-22-12-27-8-7-19(18)22/h3-10,12,32H,11,13-14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyDQKGGNWLPPOHTN-UHFFFAOYSA-N
XLogP3.21
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-(ethylcarbamoyl) benzyl)-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 129159093
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
[4-(3-Pyridyloxymethyl)-2-(2-methylphenyl)benzoyl]methionine
CID 10389076
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
(S)-2-{[2''-Ethyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10576114
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide
CID 46195690
6-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 86566735
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 129159101) is N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is CC(C)(O)CNC(=O)c1cc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)ccc1F.
What is the InChIKey of N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is DQKGGNWLPPOHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-25(2,32)14-29-24(31)20-9-15(3-6-21(20)26)11-28-23(30)16-4-5-18-17(10-16)13-33-22-12-27-8-7-19(18)22/h3-10,12,32H,11,13-14H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 129159101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).