7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

C27H21F3N4O — CID 57389083

IUPAC7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3cc(C(F)(F)F)nc5ccccc35)CCO4)cc2[nH]1
InChIInChI=1S/C27H21F3N4O/c1-16-31-22-8-6-18(13-23(22)32-16)17-7-9-25-19(12-17)15-34(10-11-35-25)24-14-26(27(28,29)30)33-21-5-3-2-4-20(21)24/h2-9,12-14H,10-11,15H2,1H3,(H,31,32)
InChIKeyIJSVSEPDMLZRRD-UHFFFAOYSA-N
MW474.49 g/mol
LogP6.50
Rot. Bonds2

About 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 57389083) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID57389083
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3cc(C(F)(F)F)nc5ccccc35)CCO4)cc2[nH]1
InChIInChI=1S/C27H21F3N4O/c1-16-31-22-8-6-18(13-23(22)32-16)17-7-9-25-19(12-17)15-34(10-11-35-25)24-14-26(27(28,29)30)33-21-5-3-2-4-20(21)24/h2-9,12-14H,10-11,15H2,1H3,(H,31,32)
InChIKeyIJSVSEPDMLZRRD-UHFFFAOYSA-N
XLogP6.50
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 57389083) is 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3cc(C(F)(F)F)nc5ccccc35)CCO4)cc2[nH]1.
What is the InChIKey of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IJSVSEPDMLZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O/c1-16-31-22-8-6-18(13-23(22)32-16)17-7-9-25-19(12-17)15-34(10-11-35-25)24-14-26(27(28,29)30)33-21-5-3-2-4-20(21)24/h2-9,12-14H,10-11,15H2,1H3,(H,31,32).
What are the key properties of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 474.49 g/mol, XLogP of 6.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[2-(trifluoromethyl)quinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 57389083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).