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

C24H32F6N4O4 — CID 155844690

IUPACN-methyl-N-[[8-(2-phenylethyl)-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(CCc2ccccc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4.2C2HF3O2/c1-17(2)22(3)13-19-14-23(11-9-18-7-5-4-6-8-18)16-20-21-10-12-24(20)15-19;2*3-2(4,5)1(6)7/h4-8,10,12,17,19H,9,11,13-16H2,1-3H3;2*(H,6,7)
InChIKeyPYOACXAHIRARFV-UHFFFAOYSA-N
MW554.53 g/mol
LogP4.16
Rot. Bonds6

About N-methyl-N-[[8-(2-phenylethyl)-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-(2-phenylethyl)-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 155844690) has the molecular formula C24H32F6N4O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-methyl-N-[[8-(2-phenylethyl)-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-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844690
Molecular FormulaC24H32F6N4O4
Molecular Weight554.53 g/mol
Exact Mass554.23
IUPAC NameN-methyl-N-[[8-(2-phenylethyl)-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(CCc2ccccc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4.2C2HF3O2/c1-17(2)22(3)13-19-14-23(11-9-18-7-5-4-6-8-18)16-20-21-10-12-24(20)15-19;2*3-2(4,5)1(6)7/h4-8,10,12,17,19H,9,11,13-16H2,1-3H3;2*(H,6,7)
InChIKeyPYOACXAHIRARFV-UHFFFAOYSA-N
XLogP4.16
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[[8-(2-phenylethyl)-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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Related Compounds

[(6R)-6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-pyridazin-4-ylmethanone
CID 97389260
6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829125
1-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 131682161
N-[2-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide
CID 118744938
N-methyl-N-[[(6R)-8-[[(3S)-oxolan-3-yl]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine
CID 124521561
cyclopropyl-[6-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746679
(4-methylcyclohexyl)-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 131681830
N-(furan-2-ylmethyl)-N-methyl-1-(8-methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155845035
(5-methyl-1,2-oxazol-3-yl)-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 131658422
6-(cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832789
6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155823894
1-[[8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155831111

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[8-(2-phenylethyl)-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-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155844690) is N-methyl-N-[[8-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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(CCc2ccccc2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[[8-(2-phenylethyl)-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 PYOACXAHIRARFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4.2C2HF3O2/c1-17(2)22(3)13-19-14-23(11-9-18-7-5-4-6-8-18)16-20-21-10-12-24(20)15-19;2*3-2(4,5)1(6)7/h4-8,10,12,17,19H,9,11,13-16H2,1-3H3;2*(H,6,7).
What are the key properties of N-methyl-N-[[8-(2-phenylethyl)-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-(2-phenylethyl)-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 554.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[8-(2-phenylethyl)-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 155844690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).