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

C24H34F9N5O7 — CID 155852823

IUPAC6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CC2CN(CC3CCOC3)Cc3nccn3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O.3C2HF3O2/c1-20-5-7-21(8-6-20)11-17-12-22(10-16-2-9-24-15-16)14-18-19-3-4-23(18)13-17;3*3-2(4,5)1(6)7/h3-4,16-17H,2,5-15H2,1H3;3*(H,6,7)
InChIKeyRUXFXEYTVDNRFU-UHFFFAOYSA-N
MW675.55 g/mol
LogP2.50
Rot. Bonds4

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

6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155852823) has the molecular formula C24H34F9N5O7 and a molecular weight of 675.55 g/mol. Its IUPAC name is 6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155852823
Molecular FormulaC24H34F9N5O7
Molecular Weight675.55 g/mol
Exact Mass675.23
IUPAC Name6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CC2CN(CC3CCOC3)Cc3nccn3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O.3C2HF3O2/c1-20-5-7-21(8-6-20)11-17-12-22(10-16-2-9-24-15-16)14-18-19-3-4-23(18)13-17;3*3-2(4,5)1(6)7/h3-4,16-17H,2,5-15H2,1H3;3*(H,6,7)
InChIKeyRUXFXEYTVDNRFU-UHFFFAOYSA-N
XLogP2.50
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.55
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (CID 155852823) is 6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is CN1CCN(CC2CN(CC3CCOC3)Cc3nccn3C2)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 6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is RUXFXEYTVDNRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.3C2HF3O2/c1-20-5-7-21(8-6-20)11-17-12-22(10-16-2-9-24-15-16)14-18-19-3-4-23(18)13-17;3*3-2(4,5)1(6)7/h3-4,16-17H,2,5-15H2,1H3;3*(H,6,7).
What are the key properties of 6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 675.55 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylpiperazin-1-yl)methyl]-8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).