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

C37H32F2N6O2 — CID 58957927

IUPACN-benzyl-2-[8,9-difluoro-4-(1H-indol-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(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2cc(F)c(F)cc21
InChIInChI=1S/C37H32F2N6O2/c1-23(2)43(21-24-11-5-3-6-12-24)34(46)22-44-32-18-29(38)30(39)19-33(32)45-35(25-13-7-4-8-14-25)41-42-36(45)28(37(44)47)17-26-20-40-31-16-10-9-15-27(26)31/h3-16,18-20,23,28,40H,17,21-22H2,1-2H3
InChIKeyGRAHBZHSWGBJSL-UHFFFAOYSA-N
MW630.70 g/mol
LogP6.80
Rot. Bonds8

About N-benzyl-2-[8,9-difluoro-4-(1H-indol-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-(1H-indol-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 58957927) has the molecular formula C37H32F2N6O2 and a molecular weight of 630.70 g/mol. Its IUPAC name is N-benzyl-2-[8,9-difluoro-4-(1H-indol-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-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
PubChem CID58957927
Molecular FormulaC37H32F2N6O2
Molecular Weight630.70 g/mol
Exact Mass630.26
IUPAC NameN-benzyl-2-[8,9-difluoro-4-(1H-indol-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(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2cc(F)c(F)cc21
InChIInChI=1S/C37H32F2N6O2/c1-23(2)43(21-24-11-5-3-6-12-24)34(46)22-44-32-18-29(38)30(39)19-33(32)45-35(25-13-7-4-8-14-25)41-42-36(45)28(37(44)47)17-26-20-40-31-16-10-9-15-27(26)31/h3-16,18-20,23,28,40H,17,21-22H2,1-2H3
InChIKeyGRAHBZHSWGBJSL-UHFFFAOYSA-N
XLogP6.80
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-[8,9-difluoro-4-(1H-indol-3-ylmethyl)-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

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
N-benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 2462867
N-benzyl-N-(1-cyclopropylethyl)-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 118972908
4-(1H-indol-3-ylmethyl)-6-[2-[2-(4-methoxyphenyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70881141
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70695933
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 47003741
N-benzyl-2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-propan-2-ylacetamide
CID 3549175
2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 7640114
N-benzyl-N-(1-cyclopropylethyl)-2-[4-(1H-indol-3-yl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 118972901
N,N-di(butan-2-yl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 47009783
N-[(2R)-butan-2-yl]-N-[(2S)-butan-2-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556366
N-benzhydryl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 52506914

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[8,9-difluoro-4-(1H-indol-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-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide (CID 58957927) is N-benzyl-2-[8,9-difluoro-4-(1H-indol-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-(1H-indol-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-(1H-indol-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(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2cc(F)c(F)cc21.
What is the InChIKey of N-benzyl-2-[8,9-difluoro-4-(1H-indol-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 GRAHBZHSWGBJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N6O2/c1-23(2)43(21-24-11-5-3-6-12-24)34(46)22-44-32-18-29(38)30(39)19-33(32)45-35(25-13-7-4-8-14-25)41-42-36(45)28(37(44)47)17-26-20-40-31-16-10-9-15-27(26)31/h3-16,18-20,23,28,40H,17,21-22H2,1-2H3.
What are the key properties of N-benzyl-2-[8,9-difluoro-4-(1H-indol-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-(1H-indol-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 630.70 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[8,9-difluoro-4-(1H-indol-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 58957927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).