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;2,2,2-trifluoroacetic acid

C18H28F3N5O4 — CID 118744937

IUPACN-[2-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)N1Cc2nccn2CC(CN(C)C(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O2.C2HF3O2/c1-12(2)19(4)8-14-9-20-6-5-17-15(20)11-21(10-14)16(23)7-18-13(3)22;3-2(4,5)1(6)7/h5-6,12,14H,7-11H2,1-4H3,(H,18,22);(H,6,7)
InChIKeyPMYWWKHFCPUVOF-UHFFFAOYSA-N
MW435.45 g/mol
LogP0.95
Rot. Bonds5

About 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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 118744937) has the molecular formula C18H28F3N5O4 and a molecular weight of 435.45 g/mol. Its IUPAC name is 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID118744937
Molecular FormulaC18H28F3N5O4
Molecular Weight435.45 g/mol
Exact Mass435.21
IUPAC NameN-[2-[6-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)N1Cc2nccn2CC(CN(C)C(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O2.C2HF3O2/c1-12(2)19(4)8-14-9-20-6-5-17-15(20)11-21(10-14)16(23)7-18-13(3)22;3-2(4,5)1(6)7/h5-6,12,14H,7-11H2,1-4H3,(H,18,22);(H,6,7)
InChIKeyPMYWWKHFCPUVOF-UHFFFAOYSA-N
XLogP0.95
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;2,2,2-trifluoroacetic acid?
The IUPAC name of 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;2,2,2-trifluoroacetic acid (CID 118744937) is 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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 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;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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;2,2,2-trifluoroacetic acid is CC(=O)NCC(=O)N1Cc2nccn2CC(CN(C)C(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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;2,2,2-trifluoroacetic acid?
The InChIKey is PMYWWKHFCPUVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.C2HF3O2/c1-12(2)19(4)8-14-9-20-6-5-17-15(20)11-21(10-14)16(23)7-18-13(3)22;3-2(4,5)1(6)7/h5-6,12,14H,7-11H2,1-4H3,(H,18,22);(H,6,7).
What are the key properties of 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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 435.45 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).