(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid

C30H25FN2O4 — CID 25138237

IUPAC(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESCN1C(=O)[C@@]2(CC1c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)C[C@@H]2C(=O)O
InChIInChI=1S/C30H25FN2O4/c1-33-26(16-30(29(33)36)15-22(30)28(34)35)19-11-12-27(23(31)13-19)37-17-20-14-25(18-7-3-2-4-8-18)32-24-10-6-5-9-21(20)24/h2-14,22,26H,15-17H2,1H3,(H,34,35)/t22-,26?,30-/m1/s1
InChIKeyINJZRGNTMDWYSJ-YDSPQXFFSA-N
MW496.54 g/mol
LogP5.61
Rot. Bonds6

About (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid

(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid (PubChem CID 25138237) has the molecular formula C30H25FN2O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
PubChem CID25138237
Molecular FormulaC30H25FN2O4
Molecular Weight496.54 g/mol
Exact Mass496.18
IUPAC Name(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESCN1C(=O)[C@@]2(CC1c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)C[C@@H]2C(=O)O
InChIInChI=1S/C30H25FN2O4/c1-33-26(16-30(29(33)36)15-22(30)28(34)35)19-11-12-27(23(31)13-19)37-17-20-14-25(18-7-3-2-4-8-18)32-24-10-6-5-9-21(20)24/h2-14,22,26H,15-17H2,1H3,(H,34,35)/t22-,26?,30-/m1/s1
InChIKeyINJZRGNTMDWYSJ-YDSPQXFFSA-N
XLogP5.61
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid (CID 25138237) is (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid is CN1C(=O)[C@@]2(CC1c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)C[C@@H]2C(=O)O.
What is the InChIKey of (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
The InChIKey is INJZRGNTMDWYSJ-YDSPQXFFSA-N. The full InChI is InChI=1S/C30H25FN2O4/c1-33-26(16-30(29(33)36)15-22(30)28(34)35)19-11-12-27(23(31)13-19)37-17-20-14-25(18-7-3-2-4-8-18)32-24-10-6-5-9-21(20)24/h2-14,22,26H,15-17H2,1H3,(H,34,35)/t22-,26?,30-/m1/s1.
What are the key properties of (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid has a molecular weight of 496.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid is sourced from PubChem (CID 25138237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).