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

C23H21FN2O4 — CID 502073

IUPAC1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc3c(c2)CNC3C)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C23H21FN2O4/c1-11-15-6-3-12(7-13(15)9-25-11)19-18(24)8-16-20(22(19)30-2)26(14-4-5-14)10-17(21(16)27)23(28)29/h3,6-8,10-11,14,25H,4-5,9H2,1-2H3,(H,28,29)
InChIKeyCIDYCWZDYUZBOA-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.01
Rot. Bonds4

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

1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 502073) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID502073
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Name1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc3c(c2)CNC3C)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C23H21FN2O4/c1-11-15-6-3-12(7-13(15)9-25-11)19-18(24)8-16-20(22(19)30-2)26(14-4-5-14)10-17(21(16)27)23(28)29/h3,6-8,10-11,14,25H,4-5,9H2,1-2H3,(H,28,29)
InChIKeyCIDYCWZDYUZBOA-UHFFFAOYSA-N
XLogP4.01
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (CID 502073) is 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is COc1c(-c2ccc3c(c2)CNC3C)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CIDYCWZDYUZBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-11-15-6-3-12(7-13(15)9-25-11)19-18(24)8-16-20(22(19)30-2)26(14-4-5-14)10-17(21(16)27)23(28)29/h3,6-8,10-11,14,25H,4-5,9H2,1-2H3,(H,28,29).
What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 408.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 502073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).