8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine

C22H16BrF3N4O — CID 67094614

IUPAC8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(N2CCOc3c(-c4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cccc32)nc1
InChIInChI=1S/C22H16BrF3N4O/c1-12-5-6-18(27-11-12)30-7-8-31-20-14(3-2-4-17(20)30)21-28-16-10-13(22(24,25)26)9-15(23)19(16)29-21/h2-6,9-11H,7-8H2,1H3,(H,28,29)
InChIKeyBTHRFLSZOOOKNS-UHFFFAOYSA-N
MW489.30 g/mol
LogP6.25
Rot. Bonds2

About 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine

8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 67094614) has the molecular formula C22H16BrF3N4O and a molecular weight of 489.30 g/mol. Its IUPAC name is 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID67094614
Molecular FormulaC22H16BrF3N4O
Molecular Weight489.30 g/mol
Exact Mass488.05
IUPAC Name8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(N2CCOc3c(-c4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cccc32)nc1
InChIInChI=1S/C22H16BrF3N4O/c1-12-5-6-18(27-11-12)30-7-8-31-20-14(3-2-4-17(20)30)21-28-16-10-13(22(24,25)26)9-15(23)19(16)29-21/h2-6,9-11H,7-8H2,1H3,(H,28,29)
InChIKeyBTHRFLSZOOOKNS-UHFFFAOYSA-N
XLogP6.25
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.30
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine (CID 67094614) is 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine is Cc1ccc(N2CCOc3c(-c4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cccc32)nc1.
What is the InChIKey of 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is BTHRFLSZOOOKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N4O/c1-12-5-6-18(27-11-12)30-7-8-31-20-14(3-2-4-17(20)30)21-28-16-10-13(22(24,25)26)9-15(23)19(16)29-21/h2-6,9-11H,7-8H2,1H3,(H,28,29).
What are the key properties of 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 489.30 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67094614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).