[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

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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).