ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate

C24H22F2N2O3 — CID 18629311

IUPACethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C(F)F)c(-c3ccc4c(c3)CNC4)ccn2c1=O
InChIInChI=1S/C24H22F2N2O3/c1-2-31-24(30)19-10-18(13-3-4-13)21-20(22(25)26)17(7-8-28(21)23(19)29)14-5-6-15-11-27-12-16(15)9-14/h5-10,13,22,27H,2-4,11-12H2,1H3
InChIKeyMYMDPBKFLQDDDE-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.56
Rot. Bonds5

About ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate (PubChem CID 18629311) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate
PubChem CID18629311
Molecular FormulaC24H22F2N2O3
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C(F)F)c(-c3ccc4c(c3)CNC4)ccn2c1=O
InChIInChI=1S/C24H22F2N2O3/c1-2-31-24(30)19-10-18(13-3-4-13)21-20(22(25)26)17(7-8-28(21)23(19)29)14-5-6-15-11-27-12-16(15)9-14/h5-10,13,22,27H,2-4,11-12H2,1H3
InChIKeyMYMDPBKFLQDDDE-UHFFFAOYSA-N
XLogP4.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate (CID 18629311) is ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C(F)F)c(-c3ccc4c(c3)CNC4)ccn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate?
The InChIKey is MYMDPBKFLQDDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c1-2-31-24(30)19-10-18(13-3-4-13)21-20(22(25)26)17(7-8-28(21)23(19)29)14-5-6-15-11-27-12-16(15)9-14/h5-10,13,22,27H,2-4,11-12H2,1H3.
What are the key properties of ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-9-(difluoromethyl)-8-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 18629311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).