N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid

C17H23F3N4O5S — CID 155845035

IUPACN-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccco1)CC1CN(S(C)(=O)=O)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c1-17(11-14-4-3-7-22-14)8-13-9-18-6-5-16-15(18)12-19(10-13)23(2,20)21;3-2(4,5)1(6)7/h3-7,13H,8-12H2,1-2H3;(H,6,7)
InChIKeyRILQLDJMUJDKQS-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.63
Rot. Bonds5

About N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid

N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 155845035) has the molecular formula C17H23F3N4O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID155845035
Molecular FormulaC17H23F3N4O5S
Molecular Weight452.46 g/mol
Exact Mass452.13
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccco1)CC1CN(S(C)(=O)=O)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c1-17(11-14-4-3-7-22-14)8-13-9-18-6-5-16-15(18)12-19(10-13)23(2,20)21;3-2(4,5)1(6)7/h3-7,13H,8-12H2,1-2H3;(H,6,7)
InChIKeyRILQLDJMUJDKQS-UHFFFAOYSA-N
XLogP1.63
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;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 N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid (CID 155845035) is N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid is CN(Cc1ccco1)CC1CN(S(C)(=O)=O)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is RILQLDJMUJDKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S.C2HF3O2/c1-17(11-14-4-3-7-22-14)8-13-9-18-6-5-16-15(18)12-19(10-13)23(2,20)21;3-2(4,5)1(6)7/h3-7,13H,8-12H2,1-2H3;(H,6,7).
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid?
N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 452.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).