[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H25F6N5O6 — CID 155827930

IUPAC[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCc2ncc(CN3CCOCC3)n2CC1
InChIInChI=1S/C18H23N5O2.2C2HF3O2/c24-18(15-1-4-19-5-2-15)22-6-3-17-20-13-16(23(17)8-7-22)14-21-9-11-25-12-10-21;2*3-2(4,5)1(6)7/h1-2,4-5,13H,3,6-12,14H2;2*(H,6,7)
InChIKeyDJGGCAIVFGVUTN-UHFFFAOYSA-N
MW569.46 g/mol
LogP2.08
Rot. Bonds3

About [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827930) has the molecular formula C22H25F6N5O6 and a molecular weight of 569.46 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827930
Molecular FormulaC22H25F6N5O6
Molecular Weight569.46 g/mol
Exact Mass569.17
IUPAC Name[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCc2ncc(CN3CCOCC3)n2CC1
InChIInChI=1S/C18H23N5O2.2C2HF3O2/c24-18(15-1-4-19-5-2-15)22-6-3-17-20-13-16(23(17)8-7-22)14-21-9-11-25-12-10-21;2*3-2(4,5)1(6)7/h1-2,4-5,13H,3,6-12,14H2;2*(H,6,7)
InChIKeyDJGGCAIVFGVUTN-UHFFFAOYSA-N
XLogP2.08
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridazin-4-ylmethanone
CID 97390206
2-cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467064
7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836686
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
N,N-dimethyl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97390202
3-[(4-methylpiperazin-1-yl)methyl]-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 118747255
7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155860041
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
N-[[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155843069
morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823743
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589
3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 118742691

Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155827930) is [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCc2ncc(CN3CCOCC3)n2CC1.
What is the InChIKey of [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DJGGCAIVFGVUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.2C2HF3O2/c24-18(15-1-4-19-5-2-15)22-6-3-17-20-13-16(23(17)8-7-22)14-21-9-11-25-12-10-21;2*3-2(4,5)1(6)7/h1-2,4-5,13H,3,6-12,14H2;2*(H,6,7).
What are the key properties of [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.46 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).