7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid

C27H24F3N3O3 — CID 173348233

IUPAC7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid
SMILESCn1cc2c3c1C(=O)C(NCc1ccccc1)=CC3N(Cc1ccccc1)C=C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N3O.C2HF3O2/c1-27-17-20-12-13-28(16-19-10-6-3-7-11-19)22-14-21(25(29)24(27)23(20)22)26-15-18-8-4-2-5-9-18;3-2(4,5)1(6)7/h2-14,17,22,26H,15-16H2,1H3;(H,6,7)
InChIKeyJXFSREPGUZTQGZ-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.06
Rot. Bonds5

About 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid

7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid (PubChem CID 173348233) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid
PubChem CID173348233
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid
SMILESCn1cc2c3c1C(=O)C(NCc1ccccc1)=CC3N(Cc1ccccc1)C=C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N3O.C2HF3O2/c1-27-17-20-12-13-28(16-19-10-6-3-7-11-19)22-14-21(25(29)24(27)23(20)22)26-15-18-8-4-2-5-9-18;3-2(4,5)1(6)7/h2-14,17,22,26H,15-16H2,1H3;(H,6,7)
InChIKeyJXFSREPGUZTQGZ-UHFFFAOYSA-N
XLogP5.06
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid (CID 173348233) is 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid is Cn1cc2c3c1C(=O)C(NCc1ccccc1)=CC3N(Cc1ccccc1)C=C2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid?
The InChIKey is JXFSREPGUZTQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O.C2HF3O2/c1-27-17-20-12-13-28(16-19-10-6-3-7-11-19)22-14-21(25(29)24(27)23(20)22)26-15-18-8-4-2-5-9-18;3-2(4,5)1(6)7/h2-14,17,22,26H,15-16H2,1H3;(H,6,7).
What are the key properties of 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid?
7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid has a molecular weight of 495.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173348233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).