1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one

C26H24N4O2 — CID 51360919

IUPAC1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2ccc3c(c2)CN(C(=O)CCc2ccccc2)Cc2cnnn2-3)cc1
InChIInChI=1S/C26H24N4O2/c1-32-24-11-8-20(9-12-24)21-10-13-25-22(15-21)17-29(18-23-16-27-28-30(23)25)26(31)14-7-19-5-3-2-4-6-19/h2-6,8-13,15-16H,7,14,17-18H2,1H3
InChIKeyVHQXTQWTEIJUPV-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.42
Rot. Bonds5

About 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one

1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one (PubChem CID 51360919) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one
PubChem CID51360919
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2ccc3c(c2)CN(C(=O)CCc2ccccc2)Cc2cnnn2-3)cc1
InChIInChI=1S/C26H24N4O2/c1-32-24-11-8-20(9-12-24)21-10-13-25-22(15-21)17-29(18-23-16-27-28-30(23)25)26(31)14-7-19-5-3-2-4-6-19/h2-6,8-13,15-16H,7,14,17-18H2,1H3
InChIKeyVHQXTQWTEIJUPV-UHFFFAOYSA-N
XLogP4.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.42
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]-3-phenylpropan-1-one?
The IUPAC name of 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one (CID 51360919) is 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one is COc1ccc(-c2ccc3c(c2)CN(C(=O)CCc2ccccc2)Cc2cnnn2-3)cc1.
What is the InChIKey of 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one?
The InChIKey is VHQXTQWTEIJUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-32-24-11-8-20(9-12-24)21-10-13-25-22(15-21)17-29(18-23-16-27-28-30(23)25)26(31)14-7-19-5-3-2-4-6-19/h2-6,8-13,15-16H,7,14,17-18H2,1H3.
What are the key properties of 1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one?
1-[8-(4-methoxyphenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl]-3-phenylpropan-1-one has a molecular weight of 424.50 g/mol, XLogP of 4.42, 5 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]-3-phenylpropan-1-one is sourced from PubChem (CID 51360919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).