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

C18H30F3N5O3 — CID 155853651

IUPAC6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1Cc2nccn2CC(CN(C)C(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N5O.C2HF3O2/c1-12(2)18-16(22)21-10-14(8-19(5)13(3)4)9-20-7-6-17-15(20)11-21;3-2(4,5)1(6)7/h6-7,12-14H,8-11H2,1-5H3,(H,18,22);(H,6,7)
InChIKeyNMEMTOANTMUINV-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.41
Rot. Bonds4

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

6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155853651) has the molecular formula C18H30F3N5O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155853651
Molecular FormulaC18H30F3N5O3
Molecular Weight421.46 g/mol
Exact Mass421.23
IUPAC Name6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1Cc2nccn2CC(CN(C)C(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N5O.C2HF3O2/c1-12(2)18-16(22)21-10-14(8-19(5)13(3)4)9-20-7-6-17-15(20)11-21;3-2(4,5)1(6)7/h6-7,12-14H,8-11H2,1-5H3,(H,18,22);(H,6,7)
InChIKeyNMEMTOANTMUINV-UHFFFAOYSA-N
XLogP2.41
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 155853651) is 6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)N1Cc2nccn2CC(CN(C)C(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NMEMTOANTMUINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O.C2HF3O2/c1-12(2)18-16(22)21-10-14(8-19(5)13(3)4)9-20-7-6-17-15(20)11-21;3-2(4,5)1(6)7/h6-7,12-14H,8-11H2,1-5H3,(H,18,22);(H,6,7).
What are the key properties of 6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl(propan-2-yl)amino]methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).