[8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol

C23H18BrF3N4O4 — CID 53390911

IUPAC[8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5c(Br)cc(OC(F)(F)F)cc5[nH]4)c3OCC2CO)nc1
InChIInChI=1S/C23H18BrF3N4O4/c1-33-13-5-6-19(28-9-13)31-12(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-14(35-23(25,26)27)7-16(24)20(17)30-22/h2-9,12,32H,10-11H2,1H3,(H,29,30)
InChIKeyGNDANZIPSNRDFE-UHFFFAOYSA-N
MW551.32 g/mol
LogP5.19
Rot. Bonds5

About [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol

[8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (PubChem CID 53390911) has the molecular formula C23H18BrF3N4O4 and a molecular weight of 551.32 g/mol. Its IUPAC name is [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.

Molecular Properties

Compound Name[8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID53390911
Molecular FormulaC23H18BrF3N4O4
Molecular Weight551.32 g/mol
Exact Mass550.05
IUPAC Name[8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5c(Br)cc(OC(F)(F)F)cc5[nH]4)c3OCC2CO)nc1
InChIInChI=1S/C23H18BrF3N4O4/c1-33-13-5-6-19(28-9-13)31-12(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-14(35-23(25,26)27)7-16(24)20(17)30-22/h2-9,12,32H,10-11H2,1H3,(H,29,30)
InChIKeyGNDANZIPSNRDFE-UHFFFAOYSA-N
XLogP5.19
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.32
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol with MolForge

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Related Compounds

US11834453, Example 188
CID 166927677
US11834453, Example 170
CID 167318552
US11834453, Example 185
CID 167318619
US11834453, Example 64
CID 167318828
US11834453, Example 63
CID 167318845
US11834453, Example 460
CID 167318852
2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]pyridin-2-yl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 118889289
2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxypyridin-2-yl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 118889291
[5-(2-morpholin-4-ylethoxy)-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]methanol
CID 154826699
(6-(4-bromo-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-1-yl)quinoxalin-2-yl)methanol
CID 126700687
[4-[2-[4-Bromo-2-(trifluoromethoxy)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]methanol
CID 21037199
5-[2-(6-bromo-1H-benzimidazol-2-yl)pyridin-4-yl]oxy-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 22041258

Frequently Asked Questions

What is the IUPAC name of [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The IUPAC name of [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (CID 53390911) is [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.
What is the SMILES notation for [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The canonical SMILES for [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is COc1ccc(N2c3cccc(-c4nc5c(Br)cc(OC(F)(F)F)cc5[nH]4)c3OCC2CO)nc1.
What is the InChIKey of [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The InChIKey is GNDANZIPSNRDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N4O4/c1-33-13-5-6-19(28-9-13)31-12(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-14(35-23(25,26)27)7-16(24)20(17)30-22/h2-9,12,32H,10-11H2,1H3,(H,29,30).
What are the key properties of [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol has a molecular weight of 551.32 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is sourced from PubChem (CID 53390911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).