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

C24H30FN5O2 — CID 57214098

IUPAC3-[5-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCCCCN(CCCC)Cc1cnc(-c2ncn3c2CNC(=O)c2cc(CF)ccc2-3)o1
InChIInChI=1S/C24H30FN5O2/c1-3-5-9-29(10-6-4-2)15-18-13-27-24(32-18)22-21-14-26-23(31)19-11-17(12-25)7-8-20(19)30(21)16-28-22/h7-8,11,13,16H,3-6,9-10,12,14-15H2,1-2H3,(H,26,31)
InChIKeyXCWOKWYPYBWGBS-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.64
Rot. Bonds10

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

3-[5-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 57214098) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[5-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-[5-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID57214098
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name3-[5-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCCCCN(CCCC)Cc1cnc(-c2ncn3c2CNC(=O)c2cc(CF)ccc2-3)o1
InChIInChI=1S/C24H30FN5O2/c1-3-5-9-29(10-6-4-2)15-18-13-27-24(32-18)22-21-14-26-23(31)19-11-17(12-25)7-8-20(19)30(21)16-28-22/h7-8,11,13,16H,3-6,9-10,12,14-15H2,1-2H3,(H,26,31)
InChIKeyXCWOKWYPYBWGBS-UHFFFAOYSA-N
XLogP4.64
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(dibutylamino)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-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one (CID 57214098) is 3-[5-[(dibutylamino)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-[(dibutylamino)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-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one is CCCCN(CCCC)Cc1cnc(-c2ncn3c2CNC(=O)c2cc(CF)ccc2-3)o1.
What is the InChIKey of 3-[5-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is XCWOKWYPYBWGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-3-5-9-29(10-6-4-2)15-18-13-27-24(32-18)22-21-14-26-23(31)19-11-17(12-25)7-8-20(19)30(21)16-28-22/h7-8,11,13,16H,3-6,9-10,12,14-15H2,1-2H3,(H,26,31).
What are the key properties of 3-[5-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one?
3-[5-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 439.54 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(dibutylamino)methyl]-1,3-oxazol-2-yl]-8-(fluoromethyl)-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57214098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).