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

C21H25N5O2 — CID 56715962

IUPAC7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCc1cc(CN2CCOc3c(O)cc(-c4nc(C)cnc4C)cc3C2)[nH]n1
InChIInChI=1S/C21H25N5O2/c1-4-17-9-18(25-24-17)12-26-5-6-28-21-16(11-26)7-15(8-19(21)27)20-14(3)22-10-13(2)23-20/h7-10,27H,4-6,11-12H2,1-3H3,(H,24,25)
InChIKeyDRSPYWRPBBOTIR-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.15
Rot. Bonds4

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

7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56715962) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56715962
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCc1cc(CN2CCOc3c(O)cc(-c4nc(C)cnc4C)cc3C2)[nH]n1
InChIInChI=1S/C21H25N5O2/c1-4-17-9-18(25-24-17)12-26-5-6-28-21-16(11-26)7-15(8-19(21)27)20-14(3)22-10-13(2)23-20/h7-10,27H,4-6,11-12H2,1-3H3,(H,24,25)
InChIKeyDRSPYWRPBBOTIR-UHFFFAOYSA-N
XLogP3.15
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.15
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)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56715962) is 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is CCc1cc(CN2CCOc3c(O)cc(-c4nc(C)cnc4C)cc3C2)[nH]n1.
What is the InChIKey of 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is DRSPYWRPBBOTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-4-17-9-18(25-24-17)12-26-5-6-28-21-16(11-26)7-15(8-19(21)27)20-14(3)22-10-13(2)23-20/h7-10,27H,4-6,11-12H2,1-3H3,(H,24,25).
What are the key properties of 7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 379.46 g/mol, XLogP of 3.15, 4 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)-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56715962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).