[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone

C21H25N3O4 — CID 45215357

IUPAC[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
SMILESCOc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)C1CCCO1)C2
InChIInChI=1S/C21H25N3O4/c1-13-11-22-14(2)19(23-13)15-9-16-12-24(21(25)17-5-4-7-27-17)6-8-28-20(16)18(10-15)26-3/h9-11,17H,4-8,12H2,1-3H3
InChIKeyNDVZGAMFDCKQGG-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.67
Rot. Bonds3

About [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone

[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone (PubChem CID 45215357) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
PubChem CID45215357
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
SMILESCOc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)C1CCCO1)C2
InChIInChI=1S/C21H25N3O4/c1-13-11-22-14(2)19(23-13)15-9-16-12-24(21(25)17-5-4-7-27-17)6-8-28-20(16)18(10-15)26-3/h9-11,17H,4-8,12H2,1-3H3
InChIKeyNDVZGAMFDCKQGG-UHFFFAOYSA-N
XLogP2.67
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)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

[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 56718784
[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-2-methyloxolan-2-yl]methanone
CID 95200274
cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42171155
[(2S)-oxolan-2-yl]-[7-pyridin-3-yl-9-(2-thiophen-2-ylethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42480284
cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 42441523
[(4S)-2,2-dimethyloxan-4-yl]-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26350411
(2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 95227837
(1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-[(2S)-oxolan-2-yl]methanone
CID 124810653
[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45221061
[4-(6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 15818184
1-[4-[6-(oxane-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110241803
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619

Frequently Asked Questions

What is the IUPAC name of [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone (CID 45215357) is [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone is COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)C1CCCO1)C2.
What is the InChIKey of [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone?
The InChIKey is NDVZGAMFDCKQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-11-22-14(2)19(23-13)15-9-16-12-24(21(25)17-5-4-7-27-17)6-8-28-20(16)18(10-15)26-3/h9-11,17H,4-8,12H2,1-3H3.
What are the key properties of [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone?
[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone has a molecular weight of 383.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 45215357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).