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

C21H21N3O4 — CID 56723435

IUPAC[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(C(=O)c2occc2C)CCO3)n1
InChIInChI=1S/C21H21N3O4/c1-12-4-6-27-19(12)21(26)24-5-7-28-20-16(11-24)8-15(9-17(20)25)18-14(3)22-10-13(2)23-18/h4,6,8-10,25H,5,7,11H2,1-3H3
InChIKeyQTRALMNZLRJBPI-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.40
Rot. Bonds2

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

[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 56723435) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone
PubChem CID56723435
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(C(=O)c2occc2C)CCO3)n1
InChIInChI=1S/C21H21N3O4/c1-12-4-6-27-19(12)21(26)24-5-7-28-20-16(11-24)8-15(9-17(20)25)18-14(3)22-10-13(2)23-18/h4,6,8-10,25H,5,7,11H2,1-3H3
InChIKeyQTRALMNZLRJBPI-UHFFFAOYSA-N
XLogP3.40
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
(2R)-2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 95227837
7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740416
7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56708014
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 56742522
[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 56701143
[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45215357
(4-amino-2-pyridinyl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56708367
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-oxazol-5-yl)methanone
CID 56741448
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 56754632
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56717037

Frequently Asked Questions

What is the IUPAC name of [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone (CID 56723435) is [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone is Cc1cnc(C)c(-c2cc(O)c3c(c2)CN(C(=O)c2occc2C)CCO3)n1.
What is the InChIKey of [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is QTRALMNZLRJBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-4-6-27-19(12)21(26)24-5-7-28-20-16(11-24)8-15(9-17(20)25)18-14(3)22-10-13(2)23-18/h4,6,8-10,25H,5,7,11H2,1-3H3.
What are the key properties of [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone?
[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 379.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 56723435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).