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

C21H25N5O2 — CID 56708014

IUPAC7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(Cc2c(C)n[nH]c2C)CCO3)n1
InChIInChI=1S/C21H25N5O2/c1-12-9-22-15(4)20(23-12)16-7-17-10-26(5-6-28-21(17)19(27)8-16)11-18-13(2)24-25-14(18)3/h7-9,27H,5-6,10-11H2,1-4H3,(H,24,25)
InChIKeyYNYXKGDNSWJSQQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.20
Rot. Bonds3

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

7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56708014) 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-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56708014
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(Cc2c(C)n[nH]c2C)CCO3)n1
InChIInChI=1S/C21H25N5O2/c1-12-9-22-15(4)20(23-12)16-7-17-10-26(5-6-28-21(17)19(27)8-16)11-18-13(2)24-25-14(18)3/h7-9,27H,5-6,10-11H2,1-4H3,(H,24,25)
InChIKeyYNYXKGDNSWJSQQ-UHFFFAOYSA-N
XLogP3.20
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(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
4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42163192
[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methylfuran-2-yl)methanone
CID 56723435
[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
7-(5-chloro-2-pyridinyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56741707
4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480249
4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56708882
7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740748
4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480492
4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42172190
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340

Frequently Asked Questions

What is the IUPAC name of 7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 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) is 7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1cnc(C)c(-c2cc(O)c3c(c2)CN(Cc2c(C)n[nH]c2C)CCO3)n1.
What is the InChIKey of 7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is YNYXKGDNSWJSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-12-9-22-15(4)20(23-12)16-7-17-10-26(5-6-28-21(17)19(27)8-16)11-18-13(2)24-25-14(18)3/h7-9,27H,5-6,10-11H2,1-4H3,(H,24,25).
What are the key properties of 7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(3,6-dimethylpyrazin-2-yl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 379.46 g/mol, XLogP of 3.20, 3 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-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56708014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).