N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

C14H20F6N4O4 — CID 155842484

IUPACN,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)Cc1ncn2c1CNCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4.2C2HF3O2/c1-13(2)7-9-10-6-11-4-3-5-14(10)8-12-9;2*3-2(4,5)1(6)7/h8,11H,3-7H2,1-2H3;2*(H,6,7)
InChIKeyUVWRQXQSDXIITJ-UHFFFAOYSA-N
MW422.33 g/mol
LogP1.70
Rot. Bonds2

About N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842484) has the molecular formula C14H20F6N4O4 and a molecular weight of 422.33 g/mol. Its IUPAC name is N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155842484
Molecular FormulaC14H20F6N4O4
Molecular Weight422.33 g/mol
Exact Mass422.14
IUPAC NameN,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)Cc1ncn2c1CNCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4.2C2HF3O2/c1-13(2)7-9-10-6-11-4-3-5-14(10)8-12-9;2*3-2(4,5)1(6)7/h8,11H,3-7H2,1-2H3;2*(H,6,7)
InChIKeyUVWRQXQSDXIITJ-UHFFFAOYSA-N
XLogP1.70
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 155842484) is N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)Cc1ncn2c1CNCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UVWRQXQSDXIITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4.2C2HF3O2/c1-13(2)7-9-10-6-11-4-3-5-14(10)8-12-9;2*3-2(4,5)1(6)7/h8,11H,3-7H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 422.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).