2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

C25H26N6O2 — CID 126464973

IUPAC2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESO=C(COc1ccccc1)NCc1nnc2n1CCN(Cc1ccc3ncccc3c1)CC2
InChIInChI=1S/C25H26N6O2/c32-25(18-33-21-6-2-1-3-7-21)27-16-24-29-28-23-10-12-30(13-14-31(23)24)17-19-8-9-22-20(15-19)5-4-11-26-22/h1-9,11,15H,10,12-14,16-18H2,(H,27,32)
InChIKeyIFHZNTRICRCZKB-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.58
Rot. Bonds7

About 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (PubChem CID 126464973) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
PubChem CID126464973
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESO=C(COc1ccccc1)NCc1nnc2n1CCN(Cc1ccc3ncccc3c1)CC2
InChIInChI=1S/C25H26N6O2/c32-25(18-33-21-6-2-1-3-7-21)27-16-24-29-28-23-10-12-30(13-14-31(23)24)17-19-8-9-22-20(15-19)5-4-11-26-22/h1-9,11,15H,10,12-14,16-18H2,(H,27,32)
InChIKeyIFHZNTRICRCZKB-UHFFFAOYSA-N
XLogP2.58
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 28736129
3-phenyl-N-[(1S)-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42429103
3-phenyl-N-[(1R)-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42429101
N-[2-[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42429866
N-[[7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenoxyacetamide
CID 26350838
2-phenoxy-N-[2-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 42422359
2-methoxy-N-[(1S)-3-methyl-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 42167321
N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 45237218
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
3-fluoro-N-[[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 29087242
2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide
CID 45251195
N-[2-methyl-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 126465828

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The IUPAC name of 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (CID 126464973) is 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The canonical SMILES for 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is O=C(COc1ccccc1)NCc1nnc2n1CCN(Cc1ccc3ncccc3c1)CC2.
What is the InChIKey of 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The InChIKey is IFHZNTRICRCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c32-25(18-33-21-6-2-1-3-7-21)27-16-24-29-28-23-10-12-30(13-14-31(23)24)17-19-8-9-22-20(15-19)5-4-11-26-22/h1-9,11,15H,10,12-14,16-18H2,(H,27,32).
What are the key properties of 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is sourced from PubChem (CID 126464973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).