N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid

C19H24F3N5O4 — CID 118743311

IUPACN-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1Cc2nccn2CC(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-13(2)20-17(23)22-10-14(9-21-7-6-19-16(21)11-22)12-24-15-4-3-5-18-8-15;3-2(4,5)1(6)7/h3-8,13-14H,9-12H2,1-2H3,(H,20,23);(H,6,7)
InChIKeyZQMWTDHBAUKZPV-UHFFFAOYSA-N
MW443.43 g/mol
LogP2.54
Rot. Bonds4

About N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid

N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743311) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743311
Molecular FormulaC19H24F3N5O4
Molecular Weight443.43 g/mol
Exact Mass443.18
IUPAC NameN-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1Cc2nccn2CC(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.C2HF3O2/c1-13(2)20-17(23)22-10-14(9-21-7-6-19-16(21)11-22)12-24-15-4-3-5-18-8-15;3-2(4,5)1(6)7/h3-8,13-14H,9-12H2,1-2H3,(H,20,23);(H,6,7)
InChIKeyZQMWTDHBAUKZPV-UHFFFAOYSA-N
XLogP2.54
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 118743311) is N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)N1Cc2nccn2CC(COc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZQMWTDHBAUKZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.C2HF3O2/c1-13(2)20-17(23)22-10-14(9-21-7-6-19-16(21)11-22)12-24-15-4-3-5-18-8-15;3-2(4,5)1(6)7/h3-8,13-14H,9-12H2,1-2H3,(H,20,23);(H,6,7).
What are the key properties of N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).