4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C22H25N3O3 — CID 126801078

IUPAC4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)OCCN(C(C)c1nnc(-c3ccc(C)c(C)c3)o1)C2
InChIInChI=1S/C22H25N3O3/c1-14-5-6-17(11-15(14)2)22-24-23-21(28-22)16(3)25-9-10-27-20-12-19(26-4)8-7-18(20)13-25/h5-8,11-12,16H,9-10,13H2,1-4H3
InChIKeyCATZNZVJLHZKOR-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.32
Rot. Bonds4

About 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126801078) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126801078
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc2c(c1)OCCN(C(C)c1nnc(-c3ccc(C)c(C)c3)o1)C2
InChIInChI=1S/C22H25N3O3/c1-14-5-6-17(11-15(14)2)22-24-23-21(28-22)16(3)25-9-10-27-20-12-19(26-4)8-7-18(20)13-25/h5-8,11-12,16H,9-10,13H2,1-4H3
InChIKeyCATZNZVJLHZKOR-UHFFFAOYSA-N
XLogP4.32
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 126801078) is 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc2c(c1)OCCN(C(C)c1nnc(-c3ccc(C)c(C)c3)o1)C2.
What is the InChIKey of 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is CATZNZVJLHZKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-5-6-17(11-15(14)2)22-24-23-21(28-22)16(3)25-9-10-27-20-12-19(26-4)8-7-18(20)13-25/h5-8,11-12,16H,9-10,13H2,1-4H3.
What are the key properties of 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 379.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-8-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126801078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).