10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid

C16H18F3N3O3 — CID 173347889

IUPAC10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1cc2c3c1C(=O)C(N)=CC3N(C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O.C2HF3O2/c1-3-5-17-8-9-4-6-16(2)11-7-10(15)14(18)13(17)12(9)11;3-2(4,5)1(6)7/h3,7-8,11H,1,4-6,15H2,2H3;(H,6,7)
InChIKeyGQRRKOGTLIVHJM-UHFFFAOYSA-N
MW357.33 g/mol
LogP1.88
Rot. Bonds2

About 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid

10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid (PubChem CID 173347889) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid
PubChem CID173347889
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid
SMILESC=CCn1cc2c3c1C(=O)C(N)=CC3N(C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O.C2HF3O2/c1-3-5-17-8-9-4-6-16(2)11-7-10(15)14(18)13(17)12(9)11;3-2(4,5)1(6)7/h3,7-8,11H,1,4-6,15H2,2H3;(H,6,7)
InChIKeyGQRRKOGTLIVHJM-UHFFFAOYSA-N
XLogP1.88
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid (CID 173347889) is 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid is C=CCn1cc2c3c1C(=O)C(N)=CC3N(C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid?
The InChIKey is GQRRKOGTLIVHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.C2HF3O2/c1-3-5-17-8-9-4-6-16(2)11-7-10(15)14(18)13(17)12(9)11;3-2(4,5)1(6)7/h3,7-8,11H,1,4-6,15H2,2H3;(H,6,7).
What are the key properties of 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid?
10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid has a molecular weight of 357.33 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173347889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).