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

C27H21FN4O3 — CID 170560295

IUPACN-[[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]methyl]pyridine-2-carboxamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(CNC(=O)c4ccccn4)c3)ccc2c1
InChIInChI=1S/C27H21FN4O3/c1-17-24(16-35-31-17)20-5-6-23-21(13-20)7-9-32(27(23)34)15-19-10-18(11-22(28)12-19)14-30-26(33)25-4-2-3-8-29-25/h2-13,16H,14-15H2,1H3,(H,30,33)
InChIKeyQKDCOWPIZKZUBY-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.48
Rot. Bonds6

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

N-[[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]methyl]pyridine-2-carboxamide (PubChem CID 170560295) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]methyl]pyridine-2-carboxamide
PubChem CID170560295
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC NameN-[[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]methyl]pyridine-2-carboxamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(CNC(=O)c4ccccn4)c3)ccc2c1
InChIInChI=1S/C27H21FN4O3/c1-17-24(16-35-31-17)20-5-6-23-21(13-20)7-9-32(27(23)34)15-19-10-18(11-22(28)12-19)14-30-26(33)25-4-2-3-8-29-25/h2-13,16H,14-15H2,1H3,(H,30,33)
InChIKeyQKDCOWPIZKZUBY-UHFFFAOYSA-N
XLogP4.48
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.48
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]methyl]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]methyl]pyridine-2-carboxamide (CID 170560295) is N-[[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]methyl]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]methyl]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]methyl]pyridine-2-carboxamide is Cc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(CNC(=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]methyl]pyridine-2-carboxamide?
The InChIKey is QKDCOWPIZKZUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-17-24(16-35-31-17)20-5-6-23-21(13-20)7-9-32(27(23)34)15-19-10-18(11-22(28)12-19)14-30-26(33)25-4-2-3-8-29-25/h2-13,16H,14-15H2,1H3,(H,30,33).
What are the key properties of N-[[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]methyl]pyridine-2-carboxamide?
N-[[3-fluoro-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 4.48, 6 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]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 170560295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).