8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid

C22H18F2N2O3 — CID 139917036

IUPAC8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc3c(c2)CNC3)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3F)c12
InChIInChI=1S/C22H18F2N2O3/c1-10-19(11-2-3-12-7-25-8-13(12)4-11)18(24)9-26-20(10)15(14-6-17(14)23)5-16(21(26)27)22(28)29/h2-5,9,14,17,25H,6-8H2,1H3,(H,28,29)
InChIKeyOKCIVPOOBOCZHY-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.54
Rot. Bonds3

About 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 139917036) has the molecular formula C22H18F2N2O3 and a molecular weight of 396.39 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID139917036
Molecular FormulaC22H18F2N2O3
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC Name8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc3c(c2)CNC3)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3F)c12
InChIInChI=1S/C22H18F2N2O3/c1-10-19(11-2-3-12-7-25-8-13(12)4-11)18(24)9-26-20(10)15(14-6-17(14)23)5-16(21(26)27)22(28)29/h2-5,9,14,17,25H,6-8H2,1H3,(H,28,29)
InChIKeyOKCIVPOOBOCZHY-UHFFFAOYSA-N
XLogP3.54
TPSA70.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 139917036) is 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2ccc3c(c2)CNC3)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3F)c12.
What is the InChIKey of 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is OKCIVPOOBOCZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3/c1-10-19(11-2-3-12-7-25-8-13(12)4-11)18(24)9-26-20(10)15(14-6-17(14)23)5-16(21(26)27)22(28)29/h2-5,9,14,17,25H,6-8H2,1H3,(H,28,29).
What are the key properties of 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 396.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-isoindol-5-yl)-7-fluoro-1-(2-fluorocyclopropyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 139917036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).