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

C26H20F3N5O — CID 59586345

IUPAC7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc5cc(C(F)(F)F)ccc35)CCO4)cc2[nH]1
InChIInChI=1S/C26H20F3N5O/c1-15-32-21-6-2-17(11-23(21)33-15)16-3-7-24-18(10-16)13-34(8-9-35-24)25-20-5-4-19(26(27,28)29)12-22(20)30-14-31-25/h2-7,10-12,14H,8-9,13H2,1H3,(H,32,33)
InChIKeySJTRGBQHNGUXBL-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.90
Rot. Bonds2

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

7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586345) has the molecular formula C26H20F3N5O and a molecular weight of 475.47 g/mol. Its IUPAC name is 7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586345
Molecular FormulaC26H20F3N5O
Molecular Weight475.47 g/mol
Exact Mass475.16
IUPAC Name7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc5cc(C(F)(F)F)ccc35)CCO4)cc2[nH]1
InChIInChI=1S/C26H20F3N5O/c1-15-32-21-6-2-17(11-23(21)33-15)16-3-7-24-18(10-16)13-34(8-9-35-24)25-20-5-4-19(26(27,28)29)12-22(20)30-14-31-25/h2-7,10-12,14H,8-9,13H2,1H3,(H,32,33)
InChIKeySJTRGBQHNGUXBL-UHFFFAOYSA-N
XLogP5.90
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586345) is 7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc5cc(C(F)(F)F)ccc35)CCO4)cc2[nH]1.
What is the InChIKey of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is SJTRGBQHNGUXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O/c1-15-32-21-6-2-17(11-23(21)33-15)16-3-7-24-18(10-16)13-34(8-9-35-24)25-20-5-4-19(26(27,28)29)12-22(20)30-14-31-25/h2-7,10-12,14H,8-9,13H2,1H3,(H,32,33).
What are the key properties of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 475.47 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[7-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).