6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid

C14H15BrF3N3O3 — CID 90135746

IUPAC6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2ncc(Br)cc2CC12CCNCC2
InChIInChI=1S/C12H14BrN3O.C2HF3O2/c13-9-5-8-6-12(1-3-14-4-2-12)11(17)16-10(8)15-7-9;3-2(4,5)1(6)7/h5,7,14H,1-4,6H2,(H,15,16,17);(H,6,7)
InChIKeyYPHDLRNZCQZWNF-UHFFFAOYSA-N
MW410.19 g/mol
LogP2.34
Rot. Bonds

About 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid

6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 90135746) has the molecular formula C14H15BrF3N3O3 and a molecular weight of 410.19 g/mol. Its IUPAC name is 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID90135746
Molecular FormulaC14H15BrF3N3O3
Molecular Weight410.19 g/mol
Exact Mass409.02
IUPAC Name6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1Nc2ncc(Br)cc2CC12CCNCC2
InChIInChI=1S/C12H14BrN3O.C2HF3O2/c13-9-5-8-6-12(1-3-14-4-2-12)11(17)16-10(8)15-7-9;3-2(4,5)1(6)7/h5,7,14H,1-4,6H2,(H,15,16,17);(H,6,7)
InChIKeyYPHDLRNZCQZWNF-UHFFFAOYSA-N
XLogP2.34
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.19
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid (CID 90135746) is 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1Nc2ncc(Br)cc2CC12CCNCC2.
What is the InChIKey of 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YPHDLRNZCQZWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O.C2HF3O2/c13-9-5-8-6-12(1-3-14-4-2-12)11(17)16-10(8)15-7-9;3-2(4,5)1(6)7/h5,7,14H,1-4,6H2,(H,15,16,17);(H,6,7).
What are the key properties of 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 410.19 g/mol, XLogP of 2.34, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90135746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).