[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone

C26H32N4O3 — CID 132779423

IUPAC[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
SMILESCOc1ccc(N2CCCCC2)cc1C(=O)N1CCOCC(Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C26H32N4O3/c1-32-25-9-8-21(29-10-3-2-4-11-29)15-22(25)26(31)30-12-13-33-18-19(17-30)14-20-6-5-7-24-23(20)16-27-28-24/h5-9,15-16,19H,2-4,10-14,17-18H2,1H3,(H,27,28)
InChIKeyVHOXLLQBHSHQGK-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.89
Rot. Bonds5

About [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone

[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone (PubChem CID 132779423) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
PubChem CID132779423
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
SMILESCOc1ccc(N2CCCCC2)cc1C(=O)N1CCOCC(Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C26H32N4O3/c1-32-25-9-8-21(29-10-3-2-4-11-29)15-22(25)26(31)30-12-13-33-18-19(17-30)14-20-6-5-7-24-23(20)16-27-28-24/h5-9,15-16,19H,2-4,10-14,17-18H2,1H3,(H,27,28)
InChIKeyVHOXLLQBHSHQGK-UHFFFAOYSA-N
XLogP3.89
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124942525
(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124968486
[(6S)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
CID 129456285
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 132780045
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
CID 132772422
[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 124950243
1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132773172
[(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950803
[6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 110111232
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124949194
[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 125009680

Frequently Asked Questions

What is the IUPAC name of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone?
The IUPAC name of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone (CID 132779423) is [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone is COc1ccc(N2CCCCC2)cc1C(=O)N1CCOCC(Cc2cccc3[nH]ncc23)C1.
What is the InChIKey of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone?
The InChIKey is VHOXLLQBHSHQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-32-25-9-8-21(29-10-3-2-4-11-29)15-22(25)26(31)30-12-13-33-18-19(17-30)14-20-6-5-7-24-23(20)16-27-28-24/h5-9,15-16,19H,2-4,10-14,17-18H2,1H3,(H,27,28).
What are the key properties of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone?
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone has a molecular weight of 448.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 132779423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).