3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride

C24H31ClFN5O2 — CID 70059762

IUPAC3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
SMILESCCCCN(CCCC)c1oc(-c2ncn3c2CN(C)C(=O)c2cc(F)ccc2-3)nc1C.Cl
InChIInChI=1S/C24H30FN5O2.ClH/c1-5-7-11-29(12-8-6-2)24-16(3)27-22(32-24)21-20-14-28(4)23(31)18-13-17(25)9-10-19(18)30(20)15-26-21;/h9-10,13,15H,5-8,11-12,14H2,1-4H3;1H
InChIKeyDGBMOBBBKPODQE-UHFFFAOYSA-N
MW476.00 g/mol
LogP5.39
Rot. Bonds8

About 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride

3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride (PubChem CID 70059762) has the molecular formula C24H31ClFN5O2 and a molecular weight of 476.00 g/mol. Its IUPAC name is 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride.

Molecular Properties

Compound Name3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
PubChem CID70059762
Molecular FormulaC24H31ClFN5O2
Molecular Weight476.00 g/mol
Exact Mass475.22
IUPAC Name3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
SMILESCCCCN(CCCC)c1oc(-c2ncn3c2CN(C)C(=O)c2cc(F)ccc2-3)nc1C.Cl
InChIInChI=1S/C24H30FN5O2.ClH/c1-5-7-11-29(12-8-6-2)24-16(3)27-22(32-24)21-20-14-28(4)23(31)18-13-17(25)9-10-19(18)30(20)15-26-21;/h9-10,13,15H,5-8,11-12,14H2,1-4H3;1H
InChIKeyDGBMOBBBKPODQE-UHFFFAOYSA-N
XLogP5.39
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
The IUPAC name of 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride (CID 70059762) is 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride.
What is the SMILES notation for 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
The canonical SMILES for 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride is CCCCN(CCCC)c1oc(-c2ncn3c2CN(C)C(=O)c2cc(F)ccc2-3)nc1C.Cl.
What is the InChIKey of 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
The InChIKey is DGBMOBBBKPODQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2.ClH/c1-5-7-11-29(12-8-6-2)24-16(3)27-22(32-24)21-20-14-28(4)23(31)18-13-17(25)9-10-19(18)30(20)15-26-21;/h9-10,13,15H,5-8,11-12,14H2,1-4H3;1H.
What are the key properties of 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride has a molecular weight of 476.00 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dibutylamino)-4-methyl-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride is sourced from PubChem (CID 70059762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).