1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one

C22H24N4O2 — CID 51360912

IUPAC1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2ccc3c(c2)CN(C(=O)C(C)(C)C)Cc2cnnn2-3)cc1
InChIInChI=1S/C22H24N4O2/c1-22(2,3)21(27)25-13-17-11-16(15-5-8-19(28-4)9-6-15)7-10-20(17)26-18(14-25)12-23-24-26/h5-12H,13-14H2,1-4H3
InChIKeyGSUSTOPJINIONQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.83
Rot. Bonds2

About 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one

1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 51360912) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one
PubChem CID51360912
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2ccc3c(c2)CN(C(=O)C(C)(C)C)Cc2cnnn2-3)cc1
InChIInChI=1S/C22H24N4O2/c1-22(2,3)21(27)25-13-17-11-16(15-5-8-19(28-4)9-6-15)7-10-20(17)26-18(14-25)12-23-24-26/h5-12H,13-14H2,1-4H3
InChIKeyGSUSTOPJINIONQ-UHFFFAOYSA-N
XLogP3.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one (CID 51360912) is 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one is COc1ccc(-c2ccc3c(c2)CN(C(=O)C(C)(C)C)Cc2cnnn2-3)cc1.
What is the InChIKey of 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is GSUSTOPJINIONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-22(2,3)21(27)25-13-17-11-16(15-5-8-19(28-4)9-6-15)7-10-20(17)26-18(14-25)12-23-24-26/h5-12H,13-14H2,1-4H3.
What are the key properties of 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one?
1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 376.46 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 51360912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).