4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine

C16H21N3O — CID 126813378

IUPAC4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
SMILESCC1(C)CN(CCn2ccnc2)Cc2ccccc2O1
InChIInChI=1S/C16H21N3O/c1-16(2)12-19(10-9-18-8-7-17-13-18)11-14-5-3-4-6-15(14)20-16/h3-8,13H,9-12H2,1-2H3
InChIKeyZCTUTATUNKCOKM-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.56
Rot. Bonds3

About 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine

4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine (PubChem CID 126813378) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
PubChem CID126813378
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine
SMILESCC1(C)CN(CCn2ccnc2)Cc2ccccc2O1
InChIInChI=1S/C16H21N3O/c1-16(2)12-19(10-9-18-8-7-17-13-18)11-14-5-3-4-6-15(14)20-16/h3-8,13H,9-12H2,1-2H3
InChIKeyZCTUTATUNKCOKM-UHFFFAOYSA-N
XLogP2.56
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The IUPAC name of 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine (CID 126813378) is 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine.
What is the SMILES notation for 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The canonical SMILES for 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine is CC1(C)CN(CCn2ccnc2)Cc2ccccc2O1.
What is the InChIKey of 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
The InChIKey is ZCTUTATUNKCOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2)12-19(10-9-18-8-7-17-13-18)11-14-5-3-4-6-15(14)20-16/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine?
4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine has a molecular weight of 271.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 126813378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).