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

C18H19N5O — CID 118678713

IUPAC4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCN1Cc2ccccc2OC(c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C18H19N5O/c1-2-23-11-15-5-3-4-6-16(15)24-17(12-23)13-7-9-14(10-8-13)18-19-21-22-20-18/h3-10,17H,2,11-12H2,1H3,(H,19,20,21,22)
InChIKeyRRDPIJJXUFVYNG-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.82
Rot. Bonds3

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

4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 118678713) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID118678713
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCN1Cc2ccccc2OC(c2ccc(-c3nn[nH]n3)cc2)C1
InChIInChI=1S/C18H19N5O/c1-2-23-11-15-5-3-4-6-16(15)24-17(12-23)13-7-9-14(10-8-13)18-19-21-22-20-18/h3-10,17H,2,11-12H2,1H3,(H,19,20,21,22)
InChIKeyRRDPIJJXUFVYNG-UHFFFAOYSA-N
XLogP2.82
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 118678713) is 4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is CCN1Cc2ccccc2OC(c2ccc(-c3nn[nH]n3)cc2)C1.
What is the InChIKey of 4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is RRDPIJJXUFVYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-2-23-11-15-5-3-4-6-16(15)24-17(12-23)13-7-9-14(10-8-13)18-19-21-22-20-18/h3-10,17H,2,11-12H2,1H3,(H,19,20,21,22).
What are the key properties of 4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 321.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[4-(2H-tetrazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 118678713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).