1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C22H19FN2O4 — CID 502071

IUPAC1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc3c(c2)CNC3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H19FN2O4/c1-29-21-18(11-2-3-12-8-24-9-13(12)6-11)17(23)7-15-19(21)25(14-4-5-14)10-16(20(15)26)22(27)28/h2-3,6-7,10,14,24H,4-5,8-9H2,1H3,(H,27,28)
InChIKeyQIXKFCOYGSXYPV-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.45
Rot. Bonds4

About 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 502071) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID502071
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc3c(c2)CNC3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H19FN2O4/c1-29-21-18(11-2-3-12-8-24-9-13(12)6-11)17(23)7-15-19(21)25(14-4-5-14)10-16(20(15)26)22(27)28/h2-3,6-7,10,14,24H,4-5,8-9H2,1H3,(H,27,28)
InChIKeyQIXKFCOYGSXYPV-UHFFFAOYSA-N
XLogP3.45
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 502071) is 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2ccc3c(c2)CNC3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QIXKFCOYGSXYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-29-21-18(11-2-3-12-8-24-9-13(12)6-11)17(23)7-15-19(21)25(14-4-5-14)10-16(20(15)26)22(27)28/h2-3,6-7,10,14,24H,4-5,8-9H2,1H3,(H,27,28).
What are the key properties of 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 394.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 502071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).