5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid

C15H16F3N3O4 — CID 71494326

IUPAC5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1coc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O2.C2HF3O2/c14-3-9-2-12(18-8-9)13(17)16-6-10-1-11(7-16)5-15-4-10;3-2(4,5)1(6)7/h2,8,10-11,15H,1,4-7H2;(H,6,7)/t10-,11+;
InChIKeyIFINWWMVUAWWSE-NJJJQDLFSA-N
MW359.30 g/mol
LogP1.47
Rot. Bonds1

About 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid

5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 71494326) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID71494326
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1coc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O2.C2HF3O2/c14-3-9-2-12(18-8-9)13(17)16-6-10-1-11(7-16)5-15-4-10;3-2(4,5)1(6)7/h2,8,10-11,15H,1,4-7H2;(H,6,7)/t10-,11+;
InChIKeyIFINWWMVUAWWSE-NJJJQDLFSA-N
XLogP1.47
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 71494326) is 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1coc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IFINWWMVUAWWSE-NJJJQDLFSA-N. The full InChI is InChI=1S/C13H15N3O2.C2HF3O2/c14-3-9-2-12(18-8-9)13(17)16-6-10-1-11(7-16)5-15-4-10;3-2(4,5)1(6)7/h2,8,10-11,15H,1,4-7H2;(H,6,7)/t10-,11+;.
What are the key properties of 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid?
5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 359.30 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]furan-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71494326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).