N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide

C26H19FN4O3 — CID 164572343

IUPACN-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(NC(=O)c4ccccn4)c3)ccc2c1
InChIInChI=1S/C26H19FN4O3/c1-16-23(15-34-30-16)18-5-6-22-19(12-18)7-9-31(26(22)33)14-17-10-20(27)13-21(11-17)29-25(32)24-4-2-3-8-28-24/h2-13,15H,14H2,1H3,(H,29,32)
InChIKeyCECAWLKHIYOIRY-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.80
Rot. Bonds5

About N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide

N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide (PubChem CID 164572343) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide
PubChem CID164572343
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC NameN-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(NC(=O)c4ccccn4)c3)ccc2c1
InChIInChI=1S/C26H19FN4O3/c1-16-23(15-34-30-16)18-5-6-22-19(12-18)7-9-31(26(22)33)14-17-10-20(27)13-21(11-17)29-25(32)24-4-2-3-8-28-24/h2-13,15H,14H2,1H3,(H,29,32)
InChIKeyCECAWLKHIYOIRY-UHFFFAOYSA-N
XLogP4.80
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide (CID 164572343) is N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide is Cc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(NC(=O)c4ccccn4)c3)ccc2c1.
What is the InChIKey of N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide?
The InChIKey is CECAWLKHIYOIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-16-23(15-34-30-16)18-5-6-22-19(12-18)7-9-31(26(22)33)14-17-10-20(27)13-21(11-17)29-25(32)24-4-2-3-8-28-24/h2-13,15H,14H2,1H3,(H,29,32).
What are the key properties of N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide?
N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide has a molecular weight of 454.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 164572343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).