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

C23H20F2N2O4 — CID 18629351

IUPAC1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid
SMILESCC1NCc2cc(-c3ccn4c(=O)c(C(=O)O)cc(C5CC5)c4c3OC(F)F)ccc21
InChIInChI=1S/C23H20F2N2O4/c1-11-15-5-4-13(8-14(15)10-26-11)16-6-7-27-19(20(16)31-23(24)25)17(12-2-3-12)9-18(21(27)28)22(29)30/h4-9,11-12,23,26H,2-3,10H2,1H3,(H,29,30)
InChIKeyDNWJUNKBLAYZIW-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.31
Rot. Bonds5

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

1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 18629351) has the molecular formula C23H20F2N2O4 and a molecular weight of 426.42 g/mol. Its IUPAC name is 1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid
PubChem CID18629351
Molecular FormulaC23H20F2N2O4
Molecular Weight426.42 g/mol
Exact Mass426.14
IUPAC Name1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid
SMILESCC1NCc2cc(-c3ccn4c(=O)c(C(=O)O)cc(C5CC5)c4c3OC(F)F)ccc21
InChIInChI=1S/C23H20F2N2O4/c1-11-15-5-4-13(8-14(15)10-26-11)16-6-7-27-19(20(16)31-23(24)25)17(12-2-3-12)9-18(21(27)28)22(29)30/h4-9,11-12,23,26H,2-3,10H2,1H3,(H,29,30)
InChIKeyDNWJUNKBLAYZIW-UHFFFAOYSA-N
XLogP4.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.31
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-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid (CID 18629351) is 1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid is CC1NCc2cc(-c3ccn4c(=O)c(C(=O)O)cc(C5CC5)c4c3OC(F)F)ccc21.
What is the InChIKey of 1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is DNWJUNKBLAYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O4/c1-11-15-5-4-13(8-14(15)10-26-11)16-6-7-27-19(20(16)31-23(24)25)17(12-2-3-12)9-18(21(27)28)22(29)30/h4-9,11-12,23,26H,2-3,10H2,1H3,(H,29,30).
What are the key properties of 1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-9-(difluoromethoxy)-8-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 426.42 g/mol, XLogP of 4.31, 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-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 18629351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).