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

C35H31N7O2 — CID 52940616

IUPACN-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(c2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C35H31N7O2/c1-23(2)40(21-24-13-5-3-6-14-24)30(43)22-41-28-19-11-12-20-29(28)42-33(25-15-7-4-8-16-25)38-39-34(42)31(35(41)44)32-26-17-9-10-18-27(26)36-37-32/h3-20,23,31H,21-22H2,1-2H3,(H,36,37)
InChIKeyNWMICPFRYRCYBN-UHFFFAOYSA-N
MW581.68 g/mol
LogP5.73
Rot. Bonds7

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

N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide (PubChem CID 52940616) has the molecular formula C35H31N7O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
PubChem CID52940616
Molecular FormulaC35H31N7O2
Molecular Weight581.68 g/mol
Exact Mass581.25
IUPAC NameN-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(c2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C35H31N7O2/c1-23(2)40(21-24-13-5-3-6-14-24)30(43)22-41-28-19-11-12-20-29(28)42-33(25-15-7-4-8-16-25)38-39-34(42)31(35(41)44)32-26-17-9-10-18-27(26)36-37-32/h3-20,23,31H,21-22H2,1-2H3,(H,36,37)
InChIKeyNWMICPFRYRCYBN-UHFFFAOYSA-N
XLogP5.73
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Ce-326597
CID 52949124
(4S)-4-((1H-Indazol-3-yl)methyl)-6-(2-((R)-2-(3,5-dimethylbenzyl)piperidin-1-yl)-2-oxoethyl)-1-phenyl-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepin-5(6H)-one
CID 46235271
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-(2-propan-2-ylpiperidin-1-yl)ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 46234820
6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 46234969
6-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 46234970
(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 46235272
(4S)-6-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70691750
N-benzyl-2-[(4R)-4-(1H-indol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
CID 52946667
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)piperidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70681224
6-[2-(3-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70683295
(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70683305
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-(2-phenylpiperidin-1-yl)ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70685411

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide (CID 52940616) is N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide is CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(c2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21.
What is the InChIKey of N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide?
The InChIKey is NWMICPFRYRCYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O2/c1-23(2)40(21-24-13-5-3-6-14-24)30(43)22-41-28-19-11-12-20-29(28)42-33(25-15-7-4-8-16-25)38-39-34(42)31(35(41)44)32-26-17-9-10-18-27(26)36-37-32/h3-20,23,31H,21-22H2,1-2H3,(H,36,37).
What are the key properties of N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide?
N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide has a molecular weight of 581.68 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 52940616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).