7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid

C17H23F3N6O3 — CID 155854106

IUPAC7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncn(Cc2cnc3n2CCN(CC2CCOC2)CC3)n1
InChIInChI=1S/C15H22N6O.C2HF3O2/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20;3-2(4,5)1(6)7/h7,11-13H,1-6,8-10H2;(H,6,7)
InChIKeyJIAPBRGQPKOSOR-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.05
Rot. Bonds4

About 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid

7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155854106) has the molecular formula C17H23F3N6O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155854106
Molecular FormulaC17H23F3N6O3
Molecular Weight416.40 g/mol
Exact Mass416.18
IUPAC Name7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncn(Cc2cnc3n2CCN(CC2CCOC2)CC3)n1
InChIInChI=1S/C15H22N6O.C2HF3O2/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20;3-2(4,5)1(6)7/h7,11-13H,1-6,8-10H2;(H,6,7)
InChIKeyJIAPBRGQPKOSOR-UHFFFAOYSA-N
XLogP1.05
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-methyl-7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743362
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
8-(Oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826652
7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155826800
8-(Cyclopropylmethyl)-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155838848
2-[6-(Cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 155839842
N-methyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840482
7-(Oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155843098
7-(oxolan-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155844401
7-(oxolan-3-yl)-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155853716
7-(oxolan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155862045
7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155862989

Frequently Asked Questions

What is the IUPAC name of 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155854106) is 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ncn(Cc2cnc3n2CCN(CC2CCOC2)CC3)n1.
What is the InChIKey of 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is JIAPBRGQPKOSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O.C2HF3O2/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20;3-2(4,5)1(6)7/h7,11-13H,1-6,8-10H2;(H,6,7).
What are the key properties of 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).