8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C15H21F3N4O3 — CID 155827724

IUPAC8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CCNC2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-16-9-6-14-11(16)10-17-7-3-13(4-8-17)2-5-15-12(13)18;3-2(4,5)1(6)7/h6,9H,2-5,7-8,10H2,1H3,(H,15,18);(H,6,7)
InChIKeyZGCGVDHGVZAHMQ-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.16
Rot. Bonds2

About 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155827724) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155827724
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CCNC2=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-16-9-6-14-11(16)10-17-7-3-13(4-8-17)2-5-15-12(13)18;3-2(4,5)1(6)7/h6,9H,2-5,7-8,10H2,1H3,(H,15,18);(H,6,7)
InChIKeyZGCGVDHGVZAHMQ-UHFFFAOYSA-N
XLogP1.16
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155827724) is 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CCNC2=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZGCGVDHGVZAHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.C2HF3O2/c1-16-9-6-14-11(16)10-17-7-3-13(4-8-17)2-5-15-12(13)18;3-2(4,5)1(6)7/h6,9H,2-5,7-8,10H2,1H3,(H,15,18);(H,6,7).
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 362.35 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).