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

C23H32F9N5O6 — CID 118747222

IUPAC8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CC2CN(CC3CC3)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/C17H29N5.3C2HF3O2/c1-19-6-8-20(9-7-19)11-16-12-21(10-15-2-3-15)14-17-18-4-5-22(17)13-16;3*3-2(4,5)1(6)7/h4-5,15-16H,2-3,6-14H2,1H3;3*(H,6,7)
InChIKeySNOMBLQSCNMMSN-UHFFFAOYSA-N
MW645.52 g/mol
LogP2.87
Rot. Bonds4

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

8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747222) has the molecular formula C23H32F9N5O6 and a molecular weight of 645.52 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747222
Molecular FormulaC23H32F9N5O6
Molecular Weight645.52 g/mol
Exact Mass645.22
IUPAC Name8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CC2CN(CC3CC3)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/C17H29N5.3C2HF3O2/c1-19-6-8-20(9-7-19)11-16-12-21(10-15-2-3-15)14-17-18-4-5-22(17)13-16;3*3-2(4,5)1(6)7/h4-5,15-16H,2-3,6-14H2,1H3;3*(H,6,7)
InChIKeySNOMBLQSCNMMSN-UHFFFAOYSA-N
XLogP2.87
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-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 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (CID 118747222) is 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is CN1CCN(CC2CN(CC3CC3)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 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SNOMBLQSCNMMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5.3C2HF3O2/c1-19-6-8-20(9-7-19)11-16-12-21(10-15-2-3-15)14-17-18-4-5-22(17)13-16;3*3-2(4,5)1(6)7/h4-5,15-16H,2-3,6-14H2,1H3;3*(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 645.52 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).