6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H32F6N6O5 — CID 155844220

IUPAC6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)N1Cc2nccn2CC(CN2CCN(C)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N6O.2C2HF3O2/c1-14(2)19-17(24)23-12-15(10-21-8-6-20(3)7-9-21)11-22-5-4-18-16(22)13-23;2*3-2(4,5)1(6)7/h4-5,14-15H,6-13H2,1-3H3,(H,19,24);2*(H,6,7)
InChIKeyFMDWUOXAVBWXSP-UHFFFAOYSA-N
MW562.51 g/mol
LogP1.95
Rot. Bonds3

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

6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844220) has the molecular formula C21H32F6N6O5 and a molecular weight of 562.51 g/mol. Its IUPAC name is 6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844220
Molecular FormulaC21H32F6N6O5
Molecular Weight562.51 g/mol
Exact Mass562.23
IUPAC Name6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)N1Cc2nccn2CC(CN2CCN(C)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N6O.2C2HF3O2/c1-14(2)19-17(24)23-12-15(10-21-8-6-20(3)7-9-21)11-22-5-4-18-16(22)13-23;2*3-2(4,5)1(6)7/h4-5,14-15H,6-13H2,1-3H3,(H,19,24);2*(H,6,7)
InChIKeyFMDWUOXAVBWXSP-UHFFFAOYSA-N
XLogP1.95
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.51
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155844220) is 6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)NC(=O)N1Cc2nccn2CC(CN2CCN(C)CC2)C1.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]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FMDWUOXAVBWXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O.2C2HF3O2/c1-14(2)19-17(24)23-12-15(10-21-8-6-20(3)7-9-21)11-22-5-4-18-16(22)13-23;2*3-2(4,5)1(6)7/h4-5,14-15H,6-13H2,1-3H3,(H,19,24);2*(H,6,7).
What are the key properties of 6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)?
6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.51 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).