N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H32F6N4O5 — CID 155851433

IUPACN-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)CC1CN(CC2CCOC2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.2C2HF3O2/c1-14(2)19(3)8-16-10-20(9-15-4-7-22-13-15)12-17-18-5-6-21(17)11-16;2*3-2(4,5)1(6)7/h5-6,14-16H,4,7-13H2,1-3H3;2*(H,6,7)
InChIKeyMKOSURDCIVCJHL-UHFFFAOYSA-N
MW534.50 g/mol
LogP2.96
Rot. Bonds5

About N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851433) has the molecular formula C21H32F6N4O5 and a molecular weight of 534.50 g/mol. Its IUPAC name is N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851433
Molecular FormulaC21H32F6N4O5
Molecular Weight534.50 g/mol
Exact Mass534.23
IUPAC NameN-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)CC1CN(CC2CCOC2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.2C2HF3O2/c1-14(2)19(3)8-16-10-20(9-15-4-7-22-13-15)12-17-18-5-6-21(17)11-16;2*3-2(4,5)1(6)7/h5-6,14-16H,4,7-13H2,1-3H3;2*(H,6,7)
InChIKeyMKOSURDCIVCJHL-UHFFFAOYSA-N
XLogP2.96
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155851433) is N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)CC1CN(CC2CCOC2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MKOSURDCIVCJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.2C2HF3O2/c1-14(2)19(3)8-16-10-20(9-15-4-7-22-13-15)12-17-18-5-6-21(17)11-16;2*3-2(4,5)1(6)7/h5-6,14-16H,4,7-13H2,1-3H3;2*(H,6,7).
What are the key properties of N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[8-(oxolan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).