N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide

C36H31F2N7O2 — CID 58957922

IUPACN-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-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(Cc2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2cc(F)c(F)cc21
InChIInChI=1S/C36H31F2N7O2/c1-22(2)43(20-23-11-5-3-6-12-23)33(46)21-44-31-18-27(37)28(38)19-32(31)45-34(24-13-7-4-8-14-24)41-42-35(45)26(36(44)47)17-30-25-15-9-10-16-29(25)39-40-30/h3-16,18-19,22,26H,17,20-21H2,1-2H3,(H,39,40)
InChIKeyFPOHLLOZLZGXBI-UHFFFAOYSA-N
MW631.69 g/mol
LogP6.20
Rot. Bonds8

About N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide

N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide (PubChem CID 58957922) has the molecular formula C36H31F2N7O2 and a molecular weight of 631.69 g/mol. Its IUPAC name is N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-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-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
PubChem CID58957922
Molecular FormulaC36H31F2N7O2
Molecular Weight631.69 g/mol
Exact Mass631.25
IUPAC NameN-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-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(Cc2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2cc(F)c(F)cc21
InChIInChI=1S/C36H31F2N7O2/c1-22(2)43(20-23-11-5-3-6-12-23)33(46)21-44-31-18-27(37)28(38)19-32(31)45-34(24-13-7-4-8-14-24)41-42-35(45)26(36(44)47)17-30-25-15-9-10-16-29(25)39-40-30/h3-16,18-19,22,26H,17,20-21H2,1-2H3,(H,39,40)
InChIKeyFPOHLLOZLZGXBI-UHFFFAOYSA-N
XLogP6.20
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-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-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide (CID 58957922) is N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-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-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-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-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-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(Cc2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2cc(F)c(F)cc21.
What is the InChIKey of N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide?
The InChIKey is FPOHLLOZLZGXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N7O2/c1-22(2)43(20-23-11-5-3-6-12-23)33(46)21-44-31-18-27(37)28(38)19-32(31)45-34(24-13-7-4-8-14-24)41-42-35(45)26(36(44)47)17-30-25-15-9-10-16-29(25)39-40-30/h3-16,18-19,22,26H,17,20-21H2,1-2H3,(H,39,40).
What are the key properties of N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide?
N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-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 631.69 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-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 58957922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).