ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate

C26H33F2N3O5 — CID 56630490

IUPACethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(CF)(NC(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C26H33F2N3O5/c1-6-35-23(33)18-11-17(16-7-8-16)20-15(2)21(19(28)12-31(20)22(18)32)30-10-9-26(13-27,14-30)29-24(34)36-25(3,4)5/h11-12,16H,6-10,13-14H2,1-5H3,(H,29,34)
InChIKeyOIXICIJEPCRZEX-UHFFFAOYSA-N
MW505.56 g/mol
LogP4.24
Rot. Bonds6

About ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 56630490) has the molecular formula C26H33F2N3O5 and a molecular weight of 505.56 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID56630490
Molecular FormulaC26H33F2N3O5
Molecular Weight505.56 g/mol
Exact Mass505.24
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(CF)(NC(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C26H33F2N3O5/c1-6-35-23(33)18-11-17(16-7-8-16)20-15(2)21(19(28)12-31(20)22(18)32)30-10-9-26(13-27,14-30)29-24(34)36-25(3,4)5/h11-12,16H,6-10,13-14H2,1-5H3,(H,29,34)
InChIKeyOIXICIJEPCRZEX-UHFFFAOYSA-N
XLogP4.24
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate (CID 56630490) is ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(CF)(NC(=O)OC(C)(C)C)C3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is OIXICIJEPCRZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O5/c1-6-35-23(33)18-11-17(16-7-8-16)20-15(2)21(19(28)12-31(20)22(18)32)30-10-9-26(13-27,14-30)29-24(34)36-25(3,4)5/h11-12,16H,6-10,13-14H2,1-5H3,(H,29,34).
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 505.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 56630490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).