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

C23H18BrF3N4O3 — CID 53390998

IUPAC[8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)c3OCC2CO)nc1
InChIInChI=1S/C23H18BrF3N4O3/c1-33-14-5-6-19(28-9-14)31-13(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-12(23(25,26)27)7-16(24)20(17)30-22/h2-9,13,32H,10-11H2,1H3,(H,29,30)
InChIKeyCYYFGNHDNBZOMI-UHFFFAOYSA-N
MW535.32 g/mol
LogP5.31
Rot. Bonds4

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

[8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (PubChem CID 53390998) has the molecular formula C23H18BrF3N4O3 and a molecular weight of 535.32 g/mol. Its IUPAC name is [8-[4-bromo-6-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID53390998
Molecular FormulaC23H18BrF3N4O3
Molecular Weight535.32 g/mol
Exact Mass534.05
IUPAC Name[8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)c3OCC2CO)nc1
InChIInChI=1S/C23H18BrF3N4O3/c1-33-14-5-6-19(28-9-14)31-13(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-12(23(25,26)27)7-16(24)20(17)30-22/h2-9,13,32H,10-11H2,1H3,(H,29,30)
InChIKeyCYYFGNHDNBZOMI-UHFFFAOYSA-N
XLogP5.31
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.32
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [8-[4-bromo-6-(trifluoromethyl)-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

[8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390912
[8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390999
[(3S)-8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 67412506
[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 67412556
4-[2-[(7-bromo-2-methyl-3H-benzimidazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513542
4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117076330
4-bromo-N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11179654
4-bromo-N-(4-pyridin-3-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11190124
4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11236250
4-bromo-N-(4-imidazo[1,2-a]quinolin-9-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11555640
4-bromo-N-(4-imidazo[1,2-a]pyridin-8-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11691641
4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]-1H-benzimidazol-2-amine
CID 11785650

Frequently Asked Questions

What is the IUPAC name of [8-[4-bromo-6-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (CID 53390998) is [8-[4-bromo-6-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is COc1ccc(N2c3cccc(-c4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)c3OCC2CO)nc1.
What is the InChIKey of [8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The InChIKey is CYYFGNHDNBZOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N4O3/c1-33-14-5-6-19(28-9-14)31-13(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-12(23(25,26)27)7-16(24)20(17)30-22/h2-9,13,32H,10-11H2,1H3,(H,29,30).
What are the key properties of [8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol has a molecular weight of 535.32 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is sourced from PubChem (CID 53390998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).