3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone

C19H18N4O2 — CID 71998751

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCOc3ccccc3C2)ccc1-n1cncn1
InChIInChI=1S/C19H18N4O2/c1-14-10-15(6-7-17(14)23-13-20-12-21-23)19(24)22-8-9-25-18-5-3-2-4-16(18)11-22/h2-7,10,12-13H,8-9,11H2,1H3
InChIKeyHWLFSQKJUMWQEW-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.61
Rot. Bonds2

About 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 71998751) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID71998751
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCOc3ccccc3C2)ccc1-n1cncn1
InChIInChI=1S/C19H18N4O2/c1-14-10-15(6-7-17(14)23-13-20-12-21-23)19(24)22-8-9-25-18-5-3-2-4-16(18)11-22/h2-7,10,12-13H,8-9,11H2,1H3
InChIKeyHWLFSQKJUMWQEW-UHFFFAOYSA-N
XLogP2.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 71998751) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is Cc1cc(C(=O)N2CCOc3ccccc3C2)ccc1-n1cncn1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is HWLFSQKJUMWQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-14-10-15(6-7-17(14)23-13-20-12-21-23)19(24)22-8-9-25-18-5-3-2-4-16(18)11-22/h2-7,10,12-13H,8-9,11H2,1H3.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 334.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 71998751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).