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

C28H31FN2O5 — CID 86696572

IUPACethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(F)cn2c1=O
InChIInChI=1S/C28H31FN2O5/c1-6-35-26(33)21-13-20(18-11-12-18)24-16(2)23(22(29)15-31(24)25(21)32)19-9-7-17(8-10-19)14-30-27(34)36-28(3,4)5/h7-10,13,15,18H,6,11-12,14H2,1-5H3,(H,30,34)
InChIKeyPNWJUYKHIRONJS-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.49
Rot. Bonds6

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

ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 86696572) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate
PubChem CID86696572
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(F)cn2c1=O
InChIInChI=1S/C28H31FN2O5/c1-6-35-26(33)21-13-20(18-11-12-18)24-16(2)23(22(29)15-31(24)25(21)32)19-9-7-17(8-10-19)14-30-27(34)36-28(3,4)5/h7-10,13,15,18H,6,11-12,14H2,1-5H3,(H,30,34)
InChIKeyPNWJUYKHIRONJS-UHFFFAOYSA-N
XLogP5.49
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.49
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-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate (CID 86696572) is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is PNWJUYKHIRONJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-6-35-26(33)21-13-20(18-11-12-18)24-16(2)23(22(29)15-31(24)25(21)32)19-9-7-17(8-10-19)14-30-27(34)36-28(3,4)5/h7-10,13,15,18H,6,11-12,14H2,1-5H3,(H,30,34).
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 5.49, 6 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-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 86696572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).