2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine

C17H13F3N2O — CID 118728336

IUPAC2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
SMILESCc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1CCO2
InChIInChI=1S/C17H13F3N2O/c1-10-2-5-15-12(8-10)16-21-13-9-11(17(18,19)20)3-4-14(13)22(16)6-7-23-15/h2-5,8-9H,6-7H2,1H3
InChIKeyXXHGTBADVNCZIB-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.42
Rot. Bonds

About 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine

2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine (PubChem CID 118728336) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
PubChem CID118728336
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
SMILESCc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1CCO2
InChIInChI=1S/C17H13F3N2O/c1-10-2-5-15-12(8-10)16-21-13-9-11(17(18,19)20)3-4-14(13)22(16)6-7-23-15/h2-5,8-9H,6-7H2,1H3
InChIKeyXXHGTBADVNCZIB-UHFFFAOYSA-N
XLogP4.42
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine (CID 118728336) is 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine is Cc1ccc2c(c1)-c1nc3cc(C(F)(F)F)ccc3n1CCO2.
What is the InChIKey of 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The InChIKey is XXHGTBADVNCZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-10-2-5-15-12(8-10)16-21-13-9-11(17(18,19)20)3-4-14(13)22(16)6-7-23-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine has a molecular weight of 318.30 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 118728336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).