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

C22H25N3O — CID 26348516

IUPAC(2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCn1cc(CN2Cc3ccccc3O[C@H](c3ccccc3)C2)c(C)n1
InChIInChI=1S/C22H25N3O/c1-3-25-15-20(17(2)23-25)14-24-13-19-11-7-8-12-21(19)26-22(16-24)18-9-5-4-6-10-18/h4-12,15,22H,3,13-14,16H2,1-2H3/t22-/m0/s1
InChIKeyFCZFQXHWQOBTHG-QFIPXVFZSA-N
MW347.46 g/mol
LogP4.35
Rot. Bonds4

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

(2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26348516) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name(2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26348516
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCn1cc(CN2Cc3ccccc3O[C@H](c3ccccc3)C2)c(C)n1
InChIInChI=1S/C22H25N3O/c1-3-25-15-20(17(2)23-25)14-24-13-19-11-7-8-12-21(19)26-22(16-24)18-9-5-4-6-10-18/h4-12,15,22H,3,13-14,16H2,1-2H3/t22-/m0/s1
InChIKeyFCZFQXHWQOBTHG-QFIPXVFZSA-N
XLogP4.35
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of (2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 26348516) is (2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for (2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for (2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine is CCn1cc(CN2Cc3ccccc3O[C@H](c3ccccc3)C2)c(C)n1.
What is the InChIKey of (2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FCZFQXHWQOBTHG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O/c1-3-25-15-20(17(2)23-25)14-24-13-19-11-7-8-12-21(19)26-22(16-24)18-9-5-4-6-10-18/h4-12,15,22H,3,13-14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of (2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
(2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 347.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26348516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).