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

C25H32FN3O6 — CID 56617216

IUPACethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(ONC(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C25H32FN3O6/c1-6-33-23(31)18-11-17(15-7-8-15)20-14(2)21(19(26)13-29(20)22(18)30)28-10-9-16(12-28)35-27-24(32)34-25(3,4)5/h11,13,15-16H,6-10,12H2,1-5H3,(H,27,32)
InChIKeyULKYYDWUWQHEAP-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.84
Rot. Bonds6

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

ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 56617216) has the molecular formula C25H32FN3O6 and a molecular weight of 489.54 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
PubChem CID56617216
Molecular FormulaC25H32FN3O6
Molecular Weight489.54 g/mol
Exact Mass489.23
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(ONC(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C25H32FN3O6/c1-6-33-23(31)18-11-17(15-7-8-15)20-14(2)21(19(26)13-29(20)22(18)30)28-10-9-16(12-28)35-27-24(32)34-25(3,4)5/h11,13,15-16H,6-10,12H2,1-5H3,(H,27,32)
InChIKeyULKYYDWUWQHEAP-UHFFFAOYSA-N
XLogP3.84
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (CID 56617216) is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC(ONC(=O)OC(C)(C)C)C3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is ULKYYDWUWQHEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O6/c1-6-33-23(31)18-11-17(15-7-8-15)20-14(2)21(19(26)13-29(20)22(18)30)28-10-9-16(12-28)35-27-24(32)34-25(3,4)5/h11,13,15-16H,6-10,12H2,1-5H3,(H,27,32).
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 56617216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).