(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate

C20H24FN3O3 — CID 15232969

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate
SMILESCCCn1nc(C(=O)OC2CC3CCC(C2)N3C)c(=O)c2c(F)cccc21
InChIInChI=1S/C20H24FN3O3/c1-3-9-24-16-6-4-5-15(21)17(16)19(25)18(22-24)20(26)27-14-10-12-7-8-13(11-14)23(12)2/h4-6,12-14H,3,7-11H2,1-2H3
InChIKeyVJKXWFQVXACDAG-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.73
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate (PubChem CID 15232969) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate
PubChem CID15232969
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate
SMILESCCCn1nc(C(=O)OC2CC3CCC(C2)N3C)c(=O)c2c(F)cccc21
InChIInChI=1S/C20H24FN3O3/c1-3-9-24-16-6-4-5-15(21)17(16)19(25)18(22-24)20(26)27-14-10-12-7-8-13(11-14)23(12)2/h4-6,12-14H,3,7-11H2,1-2H3
InChIKeyVJKXWFQVXACDAG-UHFFFAOYSA-N
XLogP2.73
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate (CID 15232969) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate is CCCn1nc(C(=O)OC2CC3CCC(C2)N3C)c(=O)c2c(F)cccc21.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate?
The InChIKey is VJKXWFQVXACDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-3-9-24-16-6-4-5-15(21)17(16)19(25)18(22-24)20(26)27-14-10-12-7-8-13(11-14)23(12)2/h4-6,12-14H,3,7-11H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate is sourced from PubChem (CID 15232969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).