1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid

C22H18F2N2O4 — CID 18629322

IUPAC1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CNC4)ccn2c1=O
InChIInChI=1S/C22H18F2N2O4/c23-22(24)30-19-15(12-3-4-13-9-25-10-14(13)7-12)5-6-26-18(19)16(11-1-2-11)8-17(20(26)27)21(28)29/h3-8,11,22,25H,1-2,9-10H2,(H,28,29)
InChIKeyAEQRUWPMOISPRD-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.75
Rot. Bonds5

About 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid

1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 18629322) has the molecular formula C22H18F2N2O4 and a molecular weight of 412.39 g/mol. Its IUPAC name is 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid
PubChem CID18629322
Molecular FormulaC22H18F2N2O4
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CNC4)ccn2c1=O
InChIInChI=1S/C22H18F2N2O4/c23-22(24)30-19-15(12-3-4-13-9-25-10-14(13)7-12)5-6-26-18(19)16(11-1-2-11)8-17(20(26)27)21(28)29/h3-8,11,22,25H,1-2,9-10H2,(H,28,29)
InChIKeyAEQRUWPMOISPRD-UHFFFAOYSA-N
XLogP3.75
TPSA80.04 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 ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid (CID 18629322) is 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(C2CC2)c2c(OC(F)F)c(-c3ccc4c(c3)CNC4)ccn2c1=O.
What is the InChIKey of 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is AEQRUWPMOISPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4/c23-22(24)30-19-15(12-3-4-13-9-25-10-14(13)7-12)5-6-26-18(19)16(11-1-2-11)8-17(20(26)27)21(28)29/h3-8,11,22,25H,1-2,9-10H2,(H,28,29).
What are the key properties of 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 412.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-9-(difluoromethoxy)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 18629322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).