[(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium

C28H39FN2O6P+ — CID 150944799

IUPAC[(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium
SMILESCCC(CC)n1cc(/C=C/O[P+](=O)OCOC(=O)C(C)(C)C)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C28H38FN2O6P/c1-6-21(7-2)31-17-19(13-14-36-38(34)37-18-35-27(33)28(3,4)5)26(32)22-15-23(29)24(16-25(22)31)30-20-11-9-8-10-12-20/h13-17,20-21H,6-12,18H2,1-5H3/p+1/b14-13+
InChIKeyXHQCESITLPSJNU-BUHFOSPRSA-O
MW549.60 g/mol
LogP7.45
Rot. Bonds11

About [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium

[(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium (PubChem CID 150944799) has the molecular formula C28H39FN2O6P+ and a molecular weight of 549.60 g/mol. Its IUPAC name is [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium.

Molecular Properties

Compound Name[(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium
PubChem CID150944799
Molecular FormulaC28H39FN2O6P+
Molecular Weight549.60 g/mol
Exact Mass549.25
IUPAC Name[(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium
SMILESCCC(CC)n1cc(/C=C/O[P+](=O)OCOC(=O)C(C)(C)C)c(=O)c2cc(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C28H38FN2O6P/c1-6-21(7-2)31-17-19(13-14-36-38(34)37-18-35-27(33)28(3,4)5)26(32)22-15-23(29)24(16-25(22)31)30-20-11-9-8-10-12-20/h13-17,20-21H,6-12,18H2,1-5H3/p+1/b14-13+
InChIKeyXHQCESITLPSJNU-BUHFOSPRSA-O
XLogP7.45
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium?
The IUPAC name of [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium (CID 150944799) is [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium.
What is the SMILES notation for [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium?
The canonical SMILES for [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium is CCC(CC)n1cc(/C=C/O[P+](=O)OCOC(=O)C(C)(C)C)c(=O)c2cc(F)c(NC3CCCCC3)cc21.
What is the InChIKey of [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium?
The InChIKey is XHQCESITLPSJNU-BUHFOSPRSA-O. The full InChI is InChI=1S/C28H38FN2O6P/c1-6-21(7-2)31-17-19(13-14-36-38(34)37-18-35-27(33)28(3,4)5)26(32)22-15-23(29)24(16-25(22)31)30-20-11-9-8-10-12-20/h13-17,20-21H,6-12,18H2,1-5H3/p+1/b14-13+.
What are the key properties of [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium?
[(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium has a molecular weight of 549.60 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]ethenoxy]-(2,2-dimethylpropanoyloxymethoxy)-oxophosphanium is sourced from PubChem (CID 150944799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).