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

C28H30FNO5 — CID 159269704

IUPACmethyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(CCC(=O)OC(C)(C)C)c(F)c3)ccn2c1=O
InChIInChI=1S/C28H30FNO5/c1-16-20(19-9-8-18(23(29)14-19)10-11-24(31)35-28(2,3)4)12-13-30-25(16)21(17-6-7-17)15-22(26(30)32)27(33)34-5/h8-9,12-15,17H,6-7,10-11H2,1-5H3
InChIKeyKXNXETWPLNQKKK-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.35
Rot. Bonds6

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

methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 159269704) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID159269704
Molecular FormulaC28H30FNO5
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Namemethyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(CCC(=O)OC(C)(C)C)c(F)c3)ccn2c1=O
InChIInChI=1S/C28H30FNO5/c1-16-20(19-9-8-18(23(29)14-19)10-11-24(31)35-28(2,3)4)12-13-30-25(16)21(17-6-7-17)15-22(26(30)32)27(33)34-5/h8-9,12-15,17H,6-7,10-11H2,1-5H3
InChIKeyKXNXETWPLNQKKK-UHFFFAOYSA-N
XLogP5.35
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate (CID 159269704) is methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate is COC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(CCC(=O)OC(C)(C)C)c(F)c3)ccn2c1=O.
What is the InChIKey of methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is KXNXETWPLNQKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO5/c1-16-20(19-9-8-18(23(29)14-19)10-11-24(31)35-28(2,3)4)12-13-30-25(16)21(17-6-7-17)15-22(26(30)32)27(33)34-5/h8-9,12-15,17H,6-7,10-11H2,1-5H3.
What are the key properties of methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate?
methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopropyl-8-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 159269704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).