4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

C21H25N3OS — CID 45223297

IUPAC4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCn1cc(CN2Cc3cc(C)ccc3OC(c3ccsc3)C2)c(C)n1
InChIInChI=1S/C21H25N3OS/c1-4-24-12-19(16(3)22-24)11-23-10-18-9-15(2)5-6-20(18)25-21(13-23)17-7-8-26-14-17/h5-9,12,14,21H,4,10-11,13H2,1-3H3
InChIKeyJHOVHSYTIQFFQC-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.72
Rot. Bonds4

About 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45223297) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45223297
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCn1cc(CN2Cc3cc(C)ccc3OC(c3ccsc3)C2)c(C)n1
InChIInChI=1S/C21H25N3OS/c1-4-24-12-19(16(3)22-24)11-23-10-18-9-15(2)5-6-20(18)25-21(13-23)17-7-8-26-14-17/h5-9,12,14,21H,4,10-11,13H2,1-3H3
InChIKeyJHOVHSYTIQFFQC-UHFFFAOYSA-N
XLogP4.72
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 45223297) is 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is CCn1cc(CN2Cc3cc(C)ccc3OC(c3ccsc3)C2)c(C)n1.
What is the InChIKey of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is JHOVHSYTIQFFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-4-24-12-19(16(3)22-24)11-23-10-18-9-15(2)5-6-20(18)25-21(13-23)17-7-8-26-14-17/h5-9,12,14,21H,4,10-11,13H2,1-3H3.
What are the key properties of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 367.52 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45223297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).