methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate

C21H19FN2O3 — CID 88925660

IUPACmethyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate
SMILESCOC(=O)c1cc(=O)n2ccc(-c3cc(N)cc(F)c3)c(C)c2c1C1CC1
InChIInChI=1S/C21H19FN2O3/c1-11-16(13-7-14(22)9-15(23)8-13)5-6-24-18(25)10-17(21(26)27-2)19(20(11)24)12-3-4-12/h5-10,12H,3-4,23H2,1-2H3
InChIKeyGAPOYUKRQBOPEL-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.66
Rot. Bonds3

About methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate

methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate (PubChem CID 88925660) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate
PubChem CID88925660
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Namemethyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate
SMILESCOC(=O)c1cc(=O)n2ccc(-c3cc(N)cc(F)c3)c(C)c2c1C1CC1
InChIInChI=1S/C21H19FN2O3/c1-11-16(13-7-14(22)9-15(23)8-13)5-6-24-18(25)10-17(21(26)27-2)19(20(11)24)12-3-4-12/h5-10,12H,3-4,23H2,1-2H3
InChIKeyGAPOYUKRQBOPEL-UHFFFAOYSA-N
XLogP3.66
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate?
The IUPAC name of methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate (CID 88925660) is methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate.
What is the SMILES notation for methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate?
The canonical SMILES for methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate is COC(=O)c1cc(=O)n2ccc(-c3cc(N)cc(F)c3)c(C)c2c1C1CC1.
What is the InChIKey of methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate?
The InChIKey is GAPOYUKRQBOPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-11-16(13-7-14(22)9-15(23)8-13)5-6-24-18(25)10-17(21(26)27-2)19(20(11)24)12-3-4-12/h5-10,12H,3-4,23H2,1-2H3.
What are the key properties of methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate?
methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate has a molecular weight of 366.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(3-amino-5-fluorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-2-carboxylate is sourced from PubChem (CID 88925660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).