3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)

C25H31F9N6O6 — CID 118747082

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cnc3n2CCN(Cc2cccnc2)CC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6.3C2HF3O2/c1-22-7-9-24(10-8-22)16-18-14-21-19-4-6-23(11-12-25(18)19)15-17-3-2-5-20-13-17;3*3-2(4,5)1(6)7/h2-3,5,13-14H,4,6-12,15-16H2,1H3;3*(H,6,7)
InChIKeyMVQLOFWCGHQWHN-UHFFFAOYSA-N
MW682.54 g/mol
LogP2.98
Rot. Bonds4

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

3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747082) has the molecular formula C25H31F9N6O6 and a molecular weight of 682.54 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747082
Molecular FormulaC25H31F9N6O6
Molecular Weight682.54 g/mol
Exact Mass682.22
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cnc3n2CCN(Cc2cccnc2)CC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6.3C2HF3O2/c1-22-7-9-24(10-8-22)16-18-14-21-19-4-6-23(11-12-25(18)19)15-17-3-2-5-20-13-17;3*3-2(4,5)1(6)7/h2-3,5,13-14H,4,6-12,15-16H2,1H3;3*(H,6,7)
InChIKeyMVQLOFWCGHQWHN-UHFFFAOYSA-N
XLogP2.98
TPSA152.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (CID 118747082) is 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is CN1CCN(Cc2cnc3n2CCN(Cc2cccnc2)CC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is MVQLOFWCGHQWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6.3C2HF3O2/c1-22-7-9-24(10-8-22)16-18-14-21-19-4-6-23(11-12-25(18)19)15-17-3-2-5-20-13-17;3*3-2(4,5)1(6)7/h2-3,5,13-14H,4,6-12,15-16H2,1H3;3*(H,6,7).
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 682.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).