6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C19H22F6N4O5 — CID 155829125

IUPAC6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(Cc2cccnc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O.2C2HF3O2/c1-20-12-14-9-18(8-13-3-2-4-16-7-13)11-15-17-5-6-19(15)10-14;2*3-2(4,5)1(6)7/h2-7,14H,8-12H2,1H3;2*(H,6,7)
InChIKeyBBPNOGQHVLGNIX-UHFFFAOYSA-N
MW500.40 g/mol
LogP2.82
Rot. Bonds4

About 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829125) has the molecular formula C19H22F6N4O5 and a molecular weight of 500.40 g/mol. Its IUPAC name is 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829125
Molecular FormulaC19H22F6N4O5
Molecular Weight500.40 g/mol
Exact Mass500.15
IUPAC Name6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(Cc2cccnc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O.2C2HF3O2/c1-20-12-14-9-18(8-13-3-2-4-16-7-13)11-15-17-5-6-19(15)10-14;2*3-2(4,5)1(6)7/h2-7,14H,8-12H2,1H3;2*(H,6,7)
InChIKeyBBPNOGQHVLGNIX-UHFFFAOYSA-N
XLogP2.82
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155829124
(6S)-6-(methoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381732
6-(cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832789
6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155823894
(6R)-6-(pyridin-3-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97462518
6-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131642436
3-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]benzonitrile
CID 118739508
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688615
6-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131662626
(6S)-6-(methoxymethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381728
cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746679
1-[[8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155831111

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155829125) is 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is COCC1CN(Cc2cccnc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BBPNOGQHVLGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.2C2HF3O2/c1-20-12-14-9-18(8-13-3-2-4-16-7-13)11-15-17-5-6-19(15)10-14;2*3-2(4,5)1(6)7/h2-7,14H,8-12H2,1H3;2*(H,6,7).
What are the key properties of 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).