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

C14H21F3N4O4 — CID 118743731

IUPAC1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CCCn2cnc(CO)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2.C2HF3O2/c1-9(2)14-12(18)15-4-3-5-16-8-13-10(7-17)11(16)6-15;3-2(4,5)1(6)7/h8-9,17H,3-7H2,1-2H3,(H,14,18);(H,6,7)
InChIKeyPOPNQDSGDKAFJQ-UHFFFAOYSA-N
MW366.34 g/mol
LogP1.33
Rot. Bonds2

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

1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743731) has the molecular formula C14H21F3N4O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743731
Molecular FormulaC14H21F3N4O4
Molecular Weight366.34 g/mol
Exact Mass366.15
IUPAC Name1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CCCn2cnc(CO)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2.C2HF3O2/c1-9(2)14-12(18)15-4-3-5-16-8-13-10(7-17)11(16)6-15;3-2(4,5)1(6)7/h8-9,17H,3-7H2,1-2H3,(H,14,18);(H,6,7)
InChIKeyPOPNQDSGDKAFJQ-UHFFFAOYSA-N
XLogP1.33
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 118743731) is 1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)N1CCCn2cnc(CO)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is POPNQDSGDKAFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2.C2HF3O2/c1-9(2)14-12(18)15-4-3-5-16-8-13-10(7-17)11(16)6-15;3-2(4,5)1(6)7/h8-9,17H,3-7H2,1-2H3,(H,14,18);(H,6,7).
What are the key properties of 1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 366.34 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).