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

C27H29FN2O5 — CID 86696584

IUPACmethyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(CNC(=O)OC(C)(C)C)c(F)c3)ccn2c1=O
InChIInChI=1S/C27H29FN2O5/c1-15-19(17-8-9-18(22(28)12-17)14-29-26(33)35-27(2,3)4)10-11-30-23(15)20(16-6-7-16)13-21(24(30)31)25(32)34-5/h8-13,16H,6-7,14H2,1-5H3,(H,29,33)
InChIKeyFSFBPBOQKRSJDO-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.10
Rot. Bonds5

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

methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 86696584) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID86696584
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Namemethyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(CNC(=O)OC(C)(C)C)c(F)c3)ccn2c1=O
InChIInChI=1S/C27H29FN2O5/c1-15-19(17-8-9-18(22(28)12-17)14-29-26(33)35-27(2,3)4)10-11-30-23(15)20(16-6-7-16)13-21(24(30)31)25(32)34-5/h8-13,16H,6-7,14H2,1-5H3,(H,29,33)
InChIKeyFSFBPBOQKRSJDO-UHFFFAOYSA-N
XLogP5.10
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate (CID 86696584) is methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate is COC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(CNC(=O)OC(C)(C)C)c(F)c3)ccn2c1=O.
What is the InChIKey of methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is FSFBPBOQKRSJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-15-19(17-8-9-18(22(28)12-17)14-29-26(33)35-27(2,3)4)10-11-30-23(15)20(16-6-7-16)13-21(24(30)31)25(32)34-5/h8-13,16H,6-7,14H2,1-5H3,(H,29,33).
What are the key properties of methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate?
methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-8-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 86696584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).