1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

C17H23F3N4O5S — CID 118742578

IUPAC1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccco1)Cc1cnc2n1CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c1-17(12-14-4-3-9-22-14)11-13-10-16-15-5-6-18(23(2,20)21)7-8-19(13)15;3-2(4,5)1(6)7/h3-4,9-10H,5-8,11-12H2,1-2H3;(H,6,7)
InChIKeyCATIAPTYQPELJX-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.56
Rot. Bonds5

About 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118742578) has the molecular formula C17H23F3N4O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID118742578
Molecular FormulaC17H23F3N4O5S
Molecular Weight452.46 g/mol
Exact Mass452.13
IUPAC Name1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccco1)Cc1cnc2n1CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c1-17(12-14-4-3-9-22-14)11-13-10-16-15-5-6-18(23(2,20)21)7-8-19(13)15;3-2(4,5)1(6)7/h3-4,9-10H,5-8,11-12H2,1-2H3;(H,6,7)
InChIKeyCATIAPTYQPELJX-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155836587
N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 118743683
1-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-(1-methylpyrazol-3-yl)ethanone
CID 131680226
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
1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]methanamine
CID 97408450
N-(furan-2-ylmethyl)-N-methyl-1-(7-methylsulfonyl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155848323
1-(furan-2-yl)-N-methyl-N-[[7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 171688741
1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746724
N-[[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745925
(3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155825947
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-methylmethanamine;hydrochloride
CID 3028206
ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021611

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 118742578) is 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is CN(Cc1ccco1)Cc1cnc2n1CCN(S(C)(=O)=O)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is CATIAPTYQPELJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S.C2HF3O2/c1-17(12-14-4-3-9-22-14)11-13-10-16-15-5-6-18(23(2,20)21)7-8-19(13)15;3-2(4,5)1(6)7/h3-4,9-10H,5-8,11-12H2,1-2H3;(H,6,7).
What are the key properties of 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 452.46 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).