7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

C26H20F3N5O — CID 57388912

IUPAC7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc5c(C(F)(F)F)cccc35)CCO4)cc2[nH]1
InChIInChI=1S/C26H20F3N5O/c1-15-32-21-7-5-17(12-22(21)33-15)16-6-8-23-18(11-16)13-34(9-10-35-23)25-19-3-2-4-20(26(27,28)29)24(19)30-14-31-25/h2-8,11-12,14H,9-10,13H2,1H3,(H,32,33)
InChIKeyAPEFRSOZNMBSRD-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.90
Rot. Bonds2

About 7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 57388912) 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-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID57388912
Molecular FormulaC26H20F3N5O
Molecular Weight475.47 g/mol
Exact Mass475.16
IUPAC Name7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc5c(C(F)(F)F)cccc35)CCO4)cc2[nH]1
InChIInChI=1S/C26H20F3N5O/c1-15-32-21-7-5-17(12-22(21)33-15)16-6-8-23-18(11-16)13-34(9-10-35-23)25-19-3-2-4-20(26(27,28)29)24(19)30-14-31-25/h2-8,11-12,14H,9-10,13H2,1H3,(H,32,33)
InChIKeyAPEFRSOZNMBSRD-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-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 57388912) is 7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(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-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc5c(C(F)(F)F)cccc35)CCO4)cc2[nH]1.
What is the InChIKey of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is APEFRSOZNMBSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O/c1-15-32-21-7-5-17(12-22(21)33-15)16-6-8-23-18(11-16)13-34(9-10-35-23)25-19-3-2-4-20(26(27,28)29)24(19)30-14-31-25/h2-8,11-12,14H,9-10,13H2,1H3,(H,32,33).
What are the key properties of 7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(2-methyl-3H-benzimidazol-5-yl)-4-[8-(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-[8-(trifluoromethyl)quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 57388912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).