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

C20H21N5O3 — CID 56708194

IUPAC[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(C(=O)c2cc(C)[nH]n2)CCO3)n1
InChIInChI=1S/C20H21N5O3/c1-11-6-16(24-23-11)20(27)25-4-5-28-19-15(10-25)7-14(8-17(19)26)18-13(3)21-9-12(2)22-18/h6-9,26H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyPSWLCOITPIZXSF-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.53
Rot. Bonds2

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

[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 56708194) has the molecular formula C20H21N5O3 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]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID56708194
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(C(=O)c2cc(C)[nH]n2)CCO3)n1
InChIInChI=1S/C20H21N5O3/c1-11-6-16(24-23-11)20(27)25-4-5-28-19-15(10-25)7-14(8-17(19)26)18-13(3)21-9-12(2)22-18/h6-9,26H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyPSWLCOITPIZXSF-UHFFFAOYSA-N
XLogP2.53
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 56708194) is [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-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]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cnc(C)c(-c2cc(O)c3c(c2)CN(C(=O)c2cc(C)[nH]n2)CCO3)n1.
What is the InChIKey of [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is PSWLCOITPIZXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-11-6-16(24-23-11)20(27)25-4-5-28-19-15(10-25)7-14(8-17(19)26)18-13(3)21-9-12(2)22-18/h6-9,26H,4-5,10H2,1-3H3,(H,23,24).
What are the key properties of [7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 379.42 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 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]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 56708194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).