3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine

C15H15NO — CID 4171921

IUPAC3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine
SMILESCc1ccc2c(c1)NC(C)c1ccccc1O2
InChIInChI=1S/C15H15NO/c1-10-7-8-15-13(9-10)16-11(2)12-5-3-4-6-14(12)17-15/h3-9,11,16H,1-2H3
InChIKeyVHYFVQFTEKAQKD-UHFFFAOYSA-N
MW225.29 g/mol
LogP4.27
Rot. Bonds

About 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine

3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine (PubChem CID 4171921) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine
PubChem CID4171921
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine
SMILESCc1ccc2c(c1)NC(C)c1ccccc1O2
InChIInChI=1S/C15H15NO/c1-10-7-8-15-13(9-10)16-11(2)12-5-3-4-6-14(12)17-15/h3-9,11,16H,1-2H3
InChIKeyVHYFVQFTEKAQKD-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
The IUPAC name of 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine (CID 4171921) is 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
The canonical SMILES for 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine is Cc1ccc2c(c1)NC(C)c1ccccc1O2.
What is the InChIKey of 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
The InChIKey is VHYFVQFTEKAQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c1-10-7-8-15-13(9-10)16-11(2)12-5-3-4-6-14(12)17-15/h3-9,11,16H,1-2H3.
What are the key properties of 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine has a molecular weight of 225.29 g/mol, XLogP of 4.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5,6-dihydrobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 4171921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).