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

C23H27N3O2 — CID 45166471

IUPAC4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCn1cc(CN2Cc3ccccc3OC(c3ccccc3OC)C2)c(C)n1
InChIInChI=1S/C23H27N3O2/c1-4-26-15-19(17(2)24-26)14-25-13-18-9-5-7-11-21(18)28-23(16-25)20-10-6-8-12-22(20)27-3/h5-12,15,23H,4,13-14,16H2,1-3H3
InChIKeyVBFYYJSKQTUUEY-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.36
Rot. Bonds5

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

4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45166471) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45166471
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCn1cc(CN2Cc3ccccc3OC(c3ccccc3OC)C2)c(C)n1
InChIInChI=1S/C23H27N3O2/c1-4-26-15-19(17(2)24-26)14-25-13-18-9-5-7-11-21(18)28-23(16-25)20-10-6-8-12-22(20)27-3/h5-12,15,23H,4,13-14,16H2,1-3H3
InChIKeyVBFYYJSKQTUUEY-UHFFFAOYSA-N
XLogP4.36
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.36
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]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 45166471) is 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is CCn1cc(CN2Cc3ccccc3OC(c3ccccc3OC)C2)c(C)n1.
What is the InChIKey of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VBFYYJSKQTUUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-4-26-15-19(17(2)24-26)14-25-13-18-9-5-7-11-21(18)28-23(16-25)20-10-6-8-12-22(20)27-3/h5-12,15,23H,4,13-14,16H2,1-3H3.
What are the key properties of 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 377.49 g/mol, XLogP of 4.36, 5 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]-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45166471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).