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

C24H29FN2O5 — CID 57102320

IUPACethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(C3(NC(=O)OC(C)(C)C)CC3)c(F)cn2c1=O
InChIInChI=1S/C24H29FN2O5/c1-6-31-21(29)16-11-15(14-7-8-14)19-13(2)18(17(25)12-27(19)20(16)28)24(9-10-24)26-22(30)32-23(3,4)5/h11-12,14H,6-10H2,1-5H3,(H,26,30)
InChIKeyCRSPIPQBJNQERI-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.31
Rot. Bonds5

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

ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 57102320) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate
PubChem CID57102320
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(C3(NC(=O)OC(C)(C)C)CC3)c(F)cn2c1=O
InChIInChI=1S/C24H29FN2O5/c1-6-31-21(29)16-11-15(14-7-8-14)19-13(2)18(17(25)12-27(19)20(16)28)24(9-10-24)26-22(30)32-23(3,4)5/h11-12,14H,6-10H2,1-5H3,(H,26,30)
InChIKeyCRSPIPQBJNQERI-UHFFFAOYSA-N
XLogP4.31
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate (CID 57102320) is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(C3(NC(=O)OC(C)(C)C)CC3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is CRSPIPQBJNQERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-6-31-21(29)16-11-15(14-7-8-14)19-13(2)18(17(25)12-27(19)20(16)28)24(9-10-24)26-22(30)32-23(3,4)5/h11-12,14H,6-10H2,1-5H3,(H,26,30).
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 444.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 57102320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).