3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one

C22H26FN5O2 — CID 54046233

IUPAC3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCCCN(CCC)Cc1cnc(-c2ncn3c2CNC(=O)c2cc(CF)ccc2-3)o1
InChIInChI=1S/C22H26FN5O2/c1-3-7-27(8-4-2)13-16-11-25-22(30-16)20-19-12-24-21(29)17-9-15(10-23)5-6-18(17)28(19)14-26-20/h5-6,9,11,14H,3-4,7-8,10,12-13H2,1-2H3,(H,24,29)
InChIKeyLPTWEOZYVNYKBX-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.86
Rot. Bonds8

About 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one

3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 54046233) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID54046233
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCCCN(CCC)Cc1cnc(-c2ncn3c2CNC(=O)c2cc(CF)ccc2-3)o1
InChIInChI=1S/C22H26FN5O2/c1-3-7-27(8-4-2)13-16-11-25-22(30-16)20-19-12-24-21(29)17-9-15(10-23)5-6-18(17)28(19)14-26-20/h5-6,9,11,14H,3-4,7-8,10,12-13H2,1-2H3,(H,24,29)
InChIKeyLPTWEOZYVNYKBX-UHFFFAOYSA-N
XLogP3.86
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one (CID 54046233) is 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one is CCCN(CCC)Cc1cnc(-c2ncn3c2CNC(=O)c2cc(CF)ccc2-3)o1.
What is the InChIKey of 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is LPTWEOZYVNYKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-3-7-27(8-4-2)13-16-11-25-22(30-16)20-19-12-24-21(29)17-9-15(10-23)5-6-18(17)28(19)14-26-20/h5-6,9,11,14H,3-4,7-8,10,12-13H2,1-2H3,(H,24,29).
What are the key properties of 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one?
3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 411.48 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 54046233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).