1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

C22H18F2N2O4 — CID 502079

IUPAC1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CNC4)ccc2c1=O
InChIInChI=1S/C22H18F2N2O4/c23-22(24)30-20-15(11-1-2-12-8-25-9-13(12)7-11)5-6-16-18(20)26(14-3-4-14)10-17(19(16)27)21(28)29/h1-2,5-7,10,14,22,25H,3-4,8-9H2,(H,28,29)
InChIKeyRATIWBOHUIFHIJ-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.91
Rot. Bonds5

About 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 502079) has the molecular formula C22H18F2N2O4 and a molecular weight of 412.39 g/mol. Its IUPAC name is 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID502079
Molecular FormulaC22H18F2N2O4
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CNC4)ccc2c1=O
InChIInChI=1S/C22H18F2N2O4/c23-22(24)30-20-15(11-1-2-12-8-25-9-13(12)7-11)5-6-16-18(20)26(14-3-4-14)10-17(19(16)27)21(28)29/h1-2,5-7,10,14,22,25H,3-4,8-9H2,(H,28,29)
InChIKeyRATIWBOHUIFHIJ-UHFFFAOYSA-N
XLogP3.91
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (CID 502079) is 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CNC4)ccc2c1=O.
What is the InChIKey of 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RATIWBOHUIFHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4/c23-22(24)30-20-15(11-1-2-12-8-25-9-13(12)7-11)5-6-16-18(20)26(14-3-4-14)10-17(19(16)27)21(28)29/h1-2,5-7,10,14,22,25H,3-4,8-9H2,(H,28,29).
What are the key properties of 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 412.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-(difluoromethoxy)-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 502079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).