N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide

C26H32N4O3 — CID 124999532

IUPACN-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide
SMILESCC(C)(NC(=O)COc1ccccc1)C(=O)N1CCC[C@H](Cc2cccc3[nH]ncc23)CC1
InChIInChI=1S/C26H32N4O3/c1-26(2,28-24(31)18-33-21-10-4-3-5-11-21)25(32)30-14-7-8-19(13-15-30)16-20-9-6-12-23-22(20)17-27-29-23/h3-6,9-12,17,19H,7-8,13-16,18H2,1-2H3,(H,27,29)(H,28,31)/t19-/m0/s1
InChIKeyRPLKTSJMMJALNC-IBGZPJMESA-N
MW448.57 g/mol
LogP3.71
Rot. Bonds7

About N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide

N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide (PubChem CID 124999532) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide
PubChem CID124999532
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide
SMILESCC(C)(NC(=O)COc1ccccc1)C(=O)N1CCC[C@H](Cc2cccc3[nH]ncc23)CC1
InChIInChI=1S/C26H32N4O3/c1-26(2,28-24(31)18-33-21-10-4-3-5-11-21)25(32)30-14-7-8-19(13-15-30)16-20-9-6-12-23-22(20)17-27-29-23/h3-6,9-12,17,19H,7-8,13-16,18H2,1-2H3,(H,27,29)(H,28,31)/t19-/m0/s1
InChIKeyRPLKTSJMMJALNC-IBGZPJMESA-N
XLogP3.71
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide with MolForge

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Related Compounds

1-[3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110106586
[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 125009680
N-[2-methyl-1-oxo-1-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]propan-2-yl]-2-phenoxyacetamide
CID 125014859
N-[2-methyl-1-oxo-1-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]-2-phenoxyacetamide
CID 110151433
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
2-phenoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 90521344
N,2-dimethyl-N-[(3S)-1-(6-methyl-2-pyridinyl)piperidin-3-yl]-2-[(2-phenoxyacetyl)amino]propanamide
CID 124940226
1-(4-benzylpiperidin-1-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 62833273
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124946567
N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 110148769
2-phenoxy-N-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)acetamide
CID 10684824
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide (CID 124999532) is N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide is CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCC[C@H](Cc2cccc3[nH]ncc23)CC1.
What is the InChIKey of N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide?
The InChIKey is RPLKTSJMMJALNC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N4O3/c1-26(2,28-24(31)18-33-21-10-4-3-5-11-21)25(32)30-14-7-8-19(13-15-30)16-20-9-6-12-23-22(20)17-27-29-23/h3-6,9-12,17,19H,7-8,13-16,18H2,1-2H3,(H,27,29)(H,28,31)/t19-/m0/s1.
What are the key properties of N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide?
N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide has a molecular weight of 448.57 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 124999532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).