[1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O6 — CID 155843835

IUPAC[1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCc1ncn2c1CN(C(=O)c1ccncc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.2C2HF3O2/c1-21(2)10-11-25-13-16-17-12-22(8-3-9-23(17)14-20-16)18(24)15-4-6-19-7-5-15;2*3-2(4,5)1(6)7/h4-7,14H,3,8-13H2,1-2H3;2*(H,6,7)
InChIKeyWKMFXUAHAAJJTK-UHFFFAOYSA-N
MW571.48 g/mol
LogP2.67
Rot. Bonds6

About [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843835) has the molecular formula C22H27F6N5O6 and a molecular weight of 571.48 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155843835
Molecular FormulaC22H27F6N5O6
Molecular Weight571.48 g/mol
Exact Mass571.19
IUPAC Name[1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCc1ncn2c1CN(C(=O)c1ccncc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.2C2HF3O2/c1-21(2)10-11-25-13-16-17-12-22(8-3-9-23(17)14-20-16)18(24)15-4-6-19-7-5-15;2*3-2(4,5)1(6)7/h4-7,14H,3,8-13H2,1-2H3;2*(H,6,7)
InChIKeyWKMFXUAHAAJJTK-UHFFFAOYSA-N
XLogP2.67
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155843835) is [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOCc1ncn2c1CN(C(=O)c1ccncc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WKMFXUAHAAJJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.2C2HF3O2/c1-21(2)10-11-25-13-16-17-12-22(8-3-9-23(17)14-20-16)18(24)15-4-6-19-7-5-15;2*3-2(4,5)1(6)7/h4-7,14H,3,8-13H2,1-2H3;2*(H,6,7).
What are the key properties of [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).