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

C31H27FN2O4 — CID 25138243

IUPACmethyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)N(C)C2=O
InChIInChI=1S/C31H27FN2O4/c1-34-27(17-31(30(34)36)16-23(31)29(35)37-2)20-12-13-28(24(32)14-20)38-18-21-15-26(19-8-4-3-5-9-19)33-25-11-7-6-10-22(21)25/h3-15,23,27H,16-18H2,1-2H3/t23-,27?,31-/m1/s1
InChIKeyPRCSUQWRLKQCIO-JMWAVFDPSA-N
MW510.57 g/mol
LogP5.70
Rot. Bonds6

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

methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate (PubChem CID 25138243) has the molecular formula C31H27FN2O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate
PubChem CID25138243
Molecular FormulaC31H27FN2O4
Molecular Weight510.57 g/mol
Exact Mass510.20
IUPAC Namemethyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)N(C)C2=O
InChIInChI=1S/C31H27FN2O4/c1-34-27(17-31(30(34)36)16-23(31)29(35)37-2)20-12-13-28(24(32)14-20)38-18-21-15-26(19-8-4-3-5-9-19)33-25-11-7-6-10-22(21)25/h3-15,23,27H,16-18H2,1-2H3/t23-,27?,31-/m1/s1
InChIKeyPRCSUQWRLKQCIO-JMWAVFDPSA-N
XLogP5.70
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate (CID 25138243) is methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate is COC(=O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)N(C)C2=O.
What is the InChIKey of methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate?
The InChIKey is PRCSUQWRLKQCIO-JMWAVFDPSA-N. The full InChI is InChI=1S/C31H27FN2O4/c1-34-27(17-31(30(34)36)16-23(31)29(35)37-2)20-12-13-28(24(32)14-20)38-18-21-15-26(19-8-4-3-5-9-19)33-25-11-7-6-10-22(21)25/h3-15,23,27H,16-18H2,1-2H3/t23-,27?,31-/m1/s1.
What are the key properties of methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate?
methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-6-[3-fluoro-4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-methyl-4-oxo-5-azaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 25138243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).