2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine

C15H17NO — CID 113422620

IUPAC2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine
SMILESCC1(C)CCNc2ccc3ccccc3c2O1
InChIInChI=1S/C15H17NO/c1-15(2)9-10-16-13-8-7-11-5-3-4-6-12(11)14(13)17-15/h3-8,16H,9-10H2,1-2H3
InChIKeyARUKNEFDWFAQJG-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.81
Rot. Bonds

About 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine

2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine (PubChem CID 113422620) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine.

Molecular Properties

Compound Name2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine
PubChem CID113422620
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine
SMILESCC1(C)CCNc2ccc3ccccc3c2O1
InChIInChI=1S/C15H17NO/c1-15(2)9-10-16-13-8-7-11-5-3-4-6-12(11)14(13)17-15/h3-8,16H,9-10H2,1-2H3
InChIKeyARUKNEFDWFAQJG-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine
CID 104523687
N-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-4-amine
CID 81480683
(3S,4R)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-3,4-diol
CID 71348739
spiro[benzo[h]chromene-2,3'-pyrrolidine]
CID 82046003
6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine
CID 104523658
4H-benzo[h][1,4]benzoxazine
CID 18365559
4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane
CID 142006260
11-bromo-2,2-dimethyl-3,5-dihydrobenzo[h][1,5]benzoxazepin-4-one
CID 104523576
1,2,2-trimethyl-1,3-dihydrobenzo[e]indole
CID 66825779
2-phenyl-4,5-dihydro-3H-benzo[g][1]benzazepine
CID 162372540
spiro[benzo[g][1,3]benzoxathiole-2,1'-cyclohexane]
CID 176766084
2,2-dimethyloxirane;naphthalene
CID 175358693

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine?
The IUPAC name of 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine (CID 113422620) is 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine.
What is the SMILES notation for 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine?
The canonical SMILES for 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine is CC1(C)CCNc2ccc3ccccc3c2O1.
What is the InChIKey of 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine?
The InChIKey is ARUKNEFDWFAQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-15(2)9-10-16-13-8-7-11-5-3-4-6-12(11)14(13)17-15/h3-8,16H,9-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine?
2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine has a molecular weight of 227.31 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine is sourced from PubChem (CID 113422620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).