N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)

C19H30F6N4O5 — CID 118745807

IUPACN-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCCn2cnc(CN(C)C(C)C)c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4O.2C2HF3O2/c1-13(2)17(3)10-14-15-11-18(8-9-20-4)6-5-7-19(15)12-16-14;2*3-2(4,5)1(6)7/h12-13H,5-11H2,1-4H3;2*(H,6,7)
InChIKeyCWHCWLMCVLKZOQ-UHFFFAOYSA-N
MW508.46 g/mol
LogP2.84
Rot. Bonds6

About N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745807) has the molecular formula C19H30F6N4O5 and a molecular weight of 508.46 g/mol. Its IUPAC name is N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745807
Molecular FormulaC19H30F6N4O5
Molecular Weight508.46 g/mol
Exact Mass508.21
IUPAC NameN-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCCn2cnc(CN(C)C(C)C)c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4O.2C2HF3O2/c1-13(2)17(3)10-14-15-11-18(8-9-20-4)6-5-7-19(15)12-16-14;2*3-2(4,5)1(6)7/h12-13H,5-11H2,1-4H3;2*(H,6,7)
InChIKeyCWHCWLMCVLKZOQ-UHFFFAOYSA-N
XLogP2.84
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 118745807) is N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCCn2cnc(CN(C)C(C)C)c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CWHCWLMCVLKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O.2C2HF3O2/c1-13(2)17(3)10-14-15-11-18(8-9-20-4)6-5-7-19(15)12-16-14;2*3-2(4,5)1(6)7/h12-13H,5-11H2,1-4H3;2*(H,6,7).
What are the key properties of N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(2-methoxyethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).