2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid

C17H21F3N6O3 — CID 118745062

IUPAC2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCc2ncc(Cn3cncn3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.C2HF3O2/c22-15(7-12-1-2-12)19-4-3-14-17-8-13(21(14)6-5-19)9-20-11-16-10-18-20;3-2(4,5)1(6)7/h8,10-12H,1-7,9H2;(H,6,7)
InChIKeyOHPAXCGSKDNTLZ-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.34
Rot. Bonds4

About 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745062) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118745062
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCc2ncc(Cn3cncn3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.C2HF3O2/c22-15(7-12-1-2-12)19-4-3-14-17-8-13(21(14)6-5-19)9-20-11-16-10-18-20;3-2(4,5)1(6)7/h8,10-12H,1-7,9H2;(H,6,7)
InChIKeyOHPAXCGSKDNTLZ-UHFFFAOYSA-N
XLogP1.34
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118745062) is 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1CC1)N1CCc2ncc(Cn3cncn3)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OHPAXCGSKDNTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O.C2HF3O2/c22-15(7-12-1-2-12)19-4-3-14-17-8-13(21(14)6-5-19)9-20-11-16-10-18-20;3-2(4,5)1(6)7/h8,10-12H,1-7,9H2;(H,6,7).
What are the key properties of 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid?
2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 414.39 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).