[1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate

C23H22F2N2O4 — CID 174434245

IUPAC[1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate
SMILESCCC(=O)Oc1cn(C2CC2)c2c(OC(F)F)c(-c3cc(C)nc(C)c3)ccc2c1=O
InChIInChI=1S/C23H22F2N2O4/c1-4-19(28)30-18-11-27(15-5-6-15)20-17(21(18)29)8-7-16(22(20)31-23(24)25)14-9-12(2)26-13(3)10-14/h7-11,15,23H,4-6H2,1-3H3
InChIKeyVVPIHVXLVMPHTJ-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.93
Rot. Bonds6

About [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate

[1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate (PubChem CID 174434245) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate.

Molecular Properties

Compound Name[1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate
PubChem CID174434245
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name[1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate
SMILESCCC(=O)Oc1cn(C2CC2)c2c(OC(F)F)c(-c3cc(C)nc(C)c3)ccc2c1=O
InChIInChI=1S/C23H22F2N2O4/c1-4-19(28)30-18-11-27(15-5-6-15)20-17(21(18)29)8-7-16(22(20)31-23(24)25)14-9-12(2)26-13(3)10-14/h7-11,15,23H,4-6H2,1-3H3
InChIKeyVVPIHVXLVMPHTJ-UHFFFAOYSA-N
XLogP4.93
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-(2,6-dimethyl-4-pyridinyl)-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10020881
1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 25033198
1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid
CID 53476272
1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid
CID 53476390
phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate
CID 57263197
1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 10951859
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 11813707
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate
CID 19358317
(7-chloro-1-cyclopropyl-8-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70473106
ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate
CID 21220264
difluoroboranyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15282972
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate?
The IUPAC name of [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate (CID 174434245) is [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate.
What is the SMILES notation for [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate?
The canonical SMILES for [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate is CCC(=O)Oc1cn(C2CC2)c2c(OC(F)F)c(-c3cc(C)nc(C)c3)ccc2c1=O.
What is the InChIKey of [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate?
The InChIKey is VVPIHVXLVMPHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-4-19(28)30-18-11-27(15-5-6-15)20-17(21(18)29)8-7-16(22(20)31-23(24)25)14-9-12(2)26-13(3)10-14/h7-11,15,23H,4-6H2,1-3H3.
What are the key properties of [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate?
[1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate has a molecular weight of 428.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate is sourced from PubChem (CID 174434245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).