2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide

C34H32N6O2 — CID 52942901

IUPAC2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C34H32N6O2/c1-24(2)38(22-25-14-6-3-7-15-25)30(41)23-39-28-20-12-13-21-29(28)40-32(26-16-8-4-9-17-26)36-37-33(40)31(34(39)42)35-27-18-10-5-11-19-27/h3-21,24,31,35H,22-23H2,1-2H3
InChIKeyYEXFDDZWQJXAEC-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.87
Rot. Bonds8

About 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide

2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide (PubChem CID 52942901) has the molecular formula C34H32N6O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide
PubChem CID52942901
Molecular FormulaC34H32N6O2
Molecular Weight556.67 g/mol
Exact Mass556.26
IUPAC Name2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C34H32N6O2/c1-24(2)38(22-25-14-6-3-7-15-25)30(41)23-39-28-20-12-13-21-29(28)40-32(26-16-8-4-9-17-26)36-37-33(40)31(34(39)42)35-27-18-10-5-11-19-27/h3-21,24,31,35H,22-23H2,1-2H3
InChIKeyYEXFDDZWQJXAEC-UHFFFAOYSA-N
XLogP5.87
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide (CID 52942901) is 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide is CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Nc2ccccc2)c2nnc(-c3ccccc3)n2-c2ccccc21.
What is the InChIKey of 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide?
The InChIKey is YEXFDDZWQJXAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2/c1-24(2)38(22-25-14-6-3-7-15-25)30(41)23-39-28-20-12-13-21-29(28)40-32(26-16-8-4-9-17-26)36-37-33(40)31(34(39)42)35-27-18-10-5-11-19-27/h3-21,24,31,35H,22-23H2,1-2H3.
What are the key properties of 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide?
2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide has a molecular weight of 556.67 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide is sourced from PubChem (CID 52942901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).