[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid

C18H23F3N6O3 — CID 155834375

IUPAC[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2CCc3ncc(CN(C)C)n3CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.C2HF3O2/c1-12-8-18-14(10-17-12)16(23)21-5-4-15-19-9-13(11-20(2)3)22(15)7-6-21;3-2(4,5)1(6)7/h8-10H,4-7,11H2,1-3H3;(H,6,7)
InChIKeyZUAZJCOXCSJGJW-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.37
Rot. Bonds3

About [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid

[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155834375) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155834375
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2CCc3ncc(CN(C)C)n3CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.C2HF3O2/c1-12-8-18-14(10-17-12)16(23)21-5-4-15-19-9-13(11-20(2)3)22(15)7-6-21;3-2(4,5)1(6)7/h8-10H,4-7,11H2,1-3H3;(H,6,7)
InChIKeyZUAZJCOXCSJGJW-UHFFFAOYSA-N
XLogP1.37
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155834375) is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cnc(C(=O)N2CCc3ncc(CN(C)C)n3CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZUAZJCOXCSJGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.C2HF3O2/c1-12-8-18-14(10-17-12)16(23)21-5-4-15-19-9-13(11-20(2)3)22(15)7-6-21;3-2(4,5)1(6)7/h8-10H,4-7,11H2,1-3H3;(H,6,7).
What are the key properties of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 428.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).