8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one

C25H27FNO4P-2 — CID 163587319

IUPAC8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one
SMILESC=P([CH2-])([O-])OCn1cc(-c2ccc(CC)cc2)c(=O)c2c(F)ccc(OCC3CCC3)c21
InChIInChI=1S/C25H27FNO4P/c1-4-17-8-10-19(11-9-17)20-14-27(16-31-32(2,3)29)24-22(30-15-18-6-5-7-18)13-12-21(26)23(24)25(20)28/h8-14,18H,2-7,15-16H2,1H3/q-2
InChIKeyGMODXIQQKIECDL-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.95
Rot. Bonds8

About 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one

8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one (PubChem CID 163587319) has the molecular formula C25H27FNO4P-2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one.

Molecular Properties

Compound Name8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one
PubChem CID163587319
Molecular FormulaC25H27FNO4P-2
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one
SMILESC=P([CH2-])([O-])OCn1cc(-c2ccc(CC)cc2)c(=O)c2c(F)ccc(OCC3CCC3)c21
InChIInChI=1S/C25H27FNO4P/c1-4-17-8-10-19(11-9-17)20-14-27(16-31-32(2,3)29)24-22(30-15-18-6-5-7-18)13-12-21(26)23(24)25(20)28/h8-14,18H,2-7,15-16H2,1H3/q-2
InChIKeyGMODXIQQKIECDL-UHFFFAOYSA-N
XLogP4.95
TPSA63.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate
CID 67427035
tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate
CID 140570251
dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
CID 160810117
ditert-butyl [8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5,6-difluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;ditert-butyl [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
CID 159794607
ditert-butyl [8-[cyclohexyl(methyl)amino]-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
CID 159170813
ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
CID 58492564
5-fluoro-3-(4-methoxyphenyl)-1-(2-oxo-3-piperidin-4-ylpropyl)-8-propoxyquinolin-4-one
CID 58492446
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate
CID 58492511
ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
CID 91344744
N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 154461103
5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 141387470
5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
CID 118022586

Frequently Asked Questions

What is the IUPAC name of 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one?
The IUPAC name of 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one (CID 163587319) is 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one.
What is the SMILES notation for 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one?
The canonical SMILES for 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one is C=P([CH2-])([O-])OCn1cc(-c2ccc(CC)cc2)c(=O)c2c(F)ccc(OCC3CCC3)c21.
What is the InChIKey of 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one?
The InChIKey is GMODXIQQKIECDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FNO4P/c1-4-17-8-10-19(11-9-17)20-14-27(16-31-32(2,3)29)24-22(30-15-18-6-5-7-18)13-12-21(26)23(24)25(20)28/h8-14,18H,2-7,15-16H2,1H3/q-2.
What are the key properties of 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one?
8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one has a molecular weight of 455.47 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one is sourced from PubChem (CID 163587319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).