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

C22H26N6O2 — CID 42172282

IUPAC2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
SMILESC[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccccn1)CC2
InChIInChI=1S/C22H26N6O2/c1-17(24-21(29)16-30-19-8-3-2-4-9-19)22-26-25-20-10-12-27(13-14-28(20)22)15-18-7-5-6-11-23-18/h2-9,11,17H,10,12-16H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyNAVBVHKHBZMKAJ-QGZVFWFLSA-N
MW406.49 g/mol
LogP1.99
Rot. Bonds7

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

2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide (PubChem CID 42172282) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
PubChem CID42172282
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
SMILESC[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccccn1)CC2
InChIInChI=1S/C22H26N6O2/c1-17(24-21(29)16-30-19-8-3-2-4-9-19)22-26-25-20-10-12-27(13-14-28(20)22)15-18-7-5-6-11-23-18/h2-9,11,17H,10,12-16H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyNAVBVHKHBZMKAJ-QGZVFWFLSA-N
XLogP1.99
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(1S)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42501155
2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 42468636
N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 28955309
N-[1-[7-(1-benzothiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 45219714
2-phenoxy-N-[1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 45207909
N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42451725
N-[(1R)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 42452111
3-phenyl-N-[1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45203631
3-phenyl-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45178339
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
N-[1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 126462770
3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29209954

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
The IUPAC name of 2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide (CID 42172282) is 2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide is C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccccn1)CC2.
What is the InChIKey of 2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
The InChIKey is NAVBVHKHBZMKAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-17(24-21(29)16-30-19-8-3-2-4-9-19)22-26-25-20-10-12-27(13-14-28(20)22)15-18-7-5-6-11-23-18/h2-9,11,17H,10,12-16H2,1H3,(H,24,29)/t17-/m1/s1.
What are the key properties of 2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide is sourced from PubChem (CID 42172282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).