5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide

C24H25FN4O3 — CID 176964506

IUPAC5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(OC2CN([C@@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)C2)cn1
InChIInChI=1S/C24H25FN4O3/c1-26-24(31)21-7-6-18(11-27-21)32-19-12-29(13-19)17-5-3-15(8-17)22-9-14-2-4-16(25)10-20(14)23(30)28-22/h2,4,6-7,9-11,15,17,19H,3,5,8,12-13H2,1H3,(H,26,31)(H,28,30)/t15-,17-/m1/s1
InChIKeyAFFCDHMQNBWZSA-NVXWUHKLSA-N
MW436.49 g/mol
LogP2.82
Rot. Bonds5

About 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide

5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 176964506) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID176964506
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(OC2CN([C@@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)C2)cn1
InChIInChI=1S/C24H25FN4O3/c1-26-24(31)21-7-6-18(11-27-21)32-19-12-29(13-19)17-5-3-15(8-17)22-9-14-2-4-16(25)10-20(14)23(30)28-22/h2,4,6-7,9-11,15,17,19H,3,5,8,12-13H2,1H3,(H,26,31)(H,28,30)/t15-,17-/m1/s1
InChIKeyAFFCDHMQNBWZSA-NVXWUHKLSA-N
XLogP2.82
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide (CID 176964506) is 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(OC2CN([C@@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)C2)cn1.
What is the InChIKey of 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is AFFCDHMQNBWZSA-NVXWUHKLSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-26-24(31)21-7-6-18(11-27-21)32-19-12-29(13-19)17-5-3-15(8-17)22-9-14-2-4-16(25)10-20(14)23(30)28-22/h2,4,6-7,9-11,15,17,19H,3,5,8,12-13H2,1H3,(H,26,31)(H,28,30)/t15-,17-/m1/s1.
What are the key properties of 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide?
5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176964506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).