N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide

C24H23F3N4O2 — CID 143424523

IUPACN-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide
SMILESC/N=C(\NN)c1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C24H23F3N4O2/c1-29-22(30-28)13-6-9-18-20(12-13)33-19-5-3-2-4-17(19)21(18)14-10-15-7-8-16(11-14)31(15)23(32)24(25,26)27/h2-6,9,12,15-16H,7-8,10-11,28H2,1H3,(H,29,30)
InChIKeyDBRUENPGBOAVAF-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.15
Rot. Bonds1

About N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide

N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide (PubChem CID 143424523) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide
PubChem CID143424523
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC NameN-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide
SMILESC/N=C(\NN)c1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C24H23F3N4O2/c1-29-22(30-28)13-6-9-18-20(12-13)33-19-5-3-2-4-17(19)21(18)14-10-15-7-8-16(11-14)31(15)23(32)24(25,26)27/h2-6,9,12,15-16H,7-8,10-11,28H2,1H3,(H,29,30)
InChIKeyDBRUENPGBOAVAF-UHFFFAOYSA-N
XLogP4.15
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide?
The IUPAC name of N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide (CID 143424523) is N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide.
What is the SMILES notation for N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide?
The canonical SMILES for N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide is C/N=C(\NN)c1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2C(=O)C(F)(F)F.
What is the InChIKey of N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide?
The InChIKey is DBRUENPGBOAVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-29-22(30-28)13-6-9-18-20(12-13)33-19-5-3-2-4-17(19)21(18)14-10-15-7-8-16(11-14)31(15)23(32)24(25,26)27/h2-6,9,12,15-16H,7-8,10-11,28H2,1H3,(H,29,30).
What are the key properties of N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide?
N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide has a molecular weight of 456.47 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide is sourced from PubChem (CID 143424523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).