2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide

C24H25N3O4 — CID 171907810

IUPAC2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide
SMILESCOc1ncccc1-c1ccc(OCC(N)=O)c(CN2CCOc3ccccc3C2)c1
InChIInChI=1S/C24H25N3O4/c1-29-24-20(6-4-10-26-24)17-8-9-22(31-16-23(25)28)19(13-17)15-27-11-12-30-21-7-3-2-5-18(21)14-27/h2-10,13H,11-12,14-16H2,1H3,(H2,25,28)
InChIKeyLAYFPZIWFHIPIS-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.02
Rot. Bonds7

About 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide

2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide (PubChem CID 171907810) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide
PubChem CID171907810
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide
SMILESCOc1ncccc1-c1ccc(OCC(N)=O)c(CN2CCOc3ccccc3C2)c1
InChIInChI=1S/C24H25N3O4/c1-29-24-20(6-4-10-26-24)17-8-9-22(31-16-23(25)28)19(13-17)15-27-11-12-30-21-7-3-2-5-18(21)14-27/h2-10,13H,11-12,14-16H2,1H3,(H2,25,28)
InChIKeyLAYFPZIWFHIPIS-UHFFFAOYSA-N
XLogP3.02
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide with MolForge

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Related Compounds

2-[2-(morpholin-4-ylmethyl)-4-pyridin-2-ylphenoxy]acetic acid
CID 135094466
[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridinyl]methanamine
CID 63189237
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
CID 63189317
1-[[5-(2-methoxy-3-pyridinyl)-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]piperidin-3-ol
CID 171913486
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
2-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenoxy]acetamide
CID 39746115
10-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 110065068
4-[(5-chloroquinolin-8-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 55846401
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 60552901
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanimidamide
CID 63193142
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]acetamide
CID 134713407
2-amino-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanamide
CID 63192985

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide?
The IUPAC name of 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide (CID 171907810) is 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide.
What is the SMILES notation for 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide?
The canonical SMILES for 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide is COc1ncccc1-c1ccc(OCC(N)=O)c(CN2CCOc3ccccc3C2)c1.
What is the InChIKey of 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide?
The InChIKey is LAYFPZIWFHIPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-29-24-20(6-4-10-26-24)17-8-9-22(31-16-23(25)28)19(13-17)15-27-11-12-30-21-7-3-2-5-18(21)14-27/h2-10,13H,11-12,14-16H2,1H3,(H2,25,28).
What are the key properties of 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide?
2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide has a molecular weight of 419.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-(2-methoxy-3-pyridinyl)phenoxy]acetamide is sourced from PubChem (CID 171907810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).