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

C19H22F3N7O2 — CID 155826457

IUPAC7-[(6-methyl-2-pyridinyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncc(Cn4cncn4)n3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N7.C2HF3O2/c1-14-3-2-4-15(21-14)10-22-6-5-17-19-9-16(24(17)8-7-22)11-23-13-18-12-20-23;3-2(4,5)1(6)7/h2-4,9,12-13H,5-8,10-11H2,1H3;(H,6,7)
InChIKeyFIQCAFPZZNOTIA-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.92
Rot. Bonds4

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

7-[(6-methyl-2-pyridinyl)methyl]-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 155826457) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is 7-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155826457
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Name7-[(6-methyl-2-pyridinyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncc(Cn4cncn4)n3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N7.C2HF3O2/c1-14-3-2-4-15(21-14)10-22-6-5-17-19-9-16(24(17)8-7-22)11-23-13-18-12-20-23;3-2(4,5)1(6)7/h2-4,9,12-13H,5-8,10-11H2,1H3;(H,6,7)
InChIKeyFIQCAFPZZNOTIA-UHFFFAOYSA-N
XLogP1.92
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(6-methyl-2-pyridinyl)methyl]-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

7-[(6-Methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 97405794
8-[(6-Methyl-2-pyridinyl)methyl]-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519742
8-(Pyridin-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743742
6-(Pyrazol-1-ylmethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118744388
2-{1-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-2-yl}pyridine
CID 70764923
7-[(6-Methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742382
1-[[8-[(6-Methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 118742388
1-[[7-(Pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 118742399
3-[(5-Methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742933
5-(Pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742934
[3-(Pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743351
N-[[7-(6-methyl-2-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 118743388

Frequently Asked Questions

What is the IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155826457) is 7-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-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-[(6-methyl-2-pyridinyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCc3ncc(Cn4cncn4)n3CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(6-methyl-2-pyridinyl)methyl]-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 FIQCAFPZZNOTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7.C2HF3O2/c1-14-3-2-4-15(21-14)10-22-6-5-17-19-9-16(24(17)8-7-22)11-23-13-18-12-20-23;3-2(4,5)1(6)7/h2-4,9,12-13H,5-8,10-11H2,1H3;(H,6,7).
What are the key properties of 7-[(6-methyl-2-pyridinyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-[(6-methyl-2-pyridinyl)methyl]-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 437.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methyl-2-pyridinyl)methyl]-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 155826457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).