5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

C21H28F3N3O3 — CID 67306127

IUPAC5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(c2ccc(N)c(C3=CCCCCC3)c2)CN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O.C2HF3O2/c1-21-12-16(13-22(2)19(21)23)15-9-10-18(20)17(11-15)14-7-5-3-4-6-8-14;3-2(4,5)1(6)7/h7,9-11,16H,3-6,8,12-13,20H2,1-2H3;(H,6,7)
InChIKeyPOJPELLYKMRBNQ-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.33
Rot. Bonds2

About 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 67306127) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
PubChem CID67306127
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(c2ccc(N)c(C3=CCCCCC3)c2)CN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O.C2HF3O2/c1-21-12-16(13-22(2)19(21)23)15-9-10-18(20)17(11-15)14-7-5-3-4-6-8-14;3-2(4,5)1(6)7/h7,9-11,16H,3-6,8,12-13,20H2,1-2H3;(H,6,7)
InChIKeyPOJPELLYKMRBNQ-UHFFFAOYSA-N
XLogP4.33
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (CID 67306127) is 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is CN1CC(c2ccc(N)c(C3=CCCCCC3)c2)CN(C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is POJPELLYKMRBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O.C2HF3O2/c1-21-12-16(13-22(2)19(21)23)15-9-10-18(20)17(11-15)14-7-5-3-4-6-8-14;3-2(4,5)1(6)7/h7,9-11,16H,3-6,8,12-13,20H2,1-2H3;(H,6,7).
What are the key properties of 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 427.47 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(cyclohepten-1-yl)phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67306127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).