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

C29H23FN2O4 — CID 25138236

IUPAC(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O
InChIInChI=1S/C29H23FN2O4/c30-22-12-18(25-15-29(28(35)32-25)14-21(29)27(33)34)10-11-26(22)36-16-19-13-24(17-6-2-1-3-7-17)31-23-9-5-4-8-20(19)23/h1-13,21,25H,14-16H2,(H,32,35)(H,33,34)/t21-,25?,29-/m1/s1
InChIKeyCGIUPYXYUUXSSJ-MVUYGMRSSA-N
MW482.51 g/mol
LogP5.27
Rot. Bonds6

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

(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid (PubChem CID 25138236) has the molecular formula C29H23FN2O4 and a molecular weight of 482.51 g/mol. Its IUPAC name is (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-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]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
PubChem CID25138236
Molecular FormulaC29H23FN2O4
Molecular Weight482.51 g/mol
Exact Mass482.16
IUPAC Name(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O
InChIInChI=1S/C29H23FN2O4/c30-22-12-18(25-15-29(28(35)32-25)14-21(29)27(33)34)10-11-26(22)36-16-19-13-24(17-6-2-1-3-7-17)31-23-9-5-4-8-20(19)23/h1-13,21,25H,14-16H2,(H,32,35)(H,33,34)/t21-,25?,29-/m1/s1
InChIKeyCGIUPYXYUUXSSJ-MVUYGMRSSA-N
XLogP5.27
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
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]-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]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid (CID 25138236) is (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-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]-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]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid is O=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O.
What is the InChIKey of (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
The InChIKey is CGIUPYXYUUXSSJ-MVUYGMRSSA-N. The full InChI is InChI=1S/C29H23FN2O4/c30-22-12-18(25-15-29(28(35)32-25)14-21(29)27(33)34)10-11-26(22)36-16-19-13-24(17-6-2-1-3-7-17)31-23-9-5-4-8-20(19)23/h1-13,21,25H,14-16H2,(H,32,35)(H,33,34)/t21-,25?,29-/m1/s1.
What are the key properties of (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
(2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid has a molecular weight of 482.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 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]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid is sourced from PubChem (CID 25138236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).