[(3S)-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 53377558

IUPAC[(3S)-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)c3OC[C@@H]2CO)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)/t12-/m0/s1
InChIKeyGNDANZIPSNRDFE-LBPRGKRZSA-N
MW551.32 g/mol
LogP5.19
Rot. Bonds5

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

[(3S)-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 53377558) has the molecular formula C23H18BrF3N4O4 and a molecular weight of 551.32 g/mol. Its IUPAC name is [(3S)-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[(3S)-8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID53377558
Molecular FormulaC23H18BrF3N4O4
Molecular Weight551.32 g/mol
Exact Mass550.05
IUPAC Name[(3S)-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)c3OC[C@@H]2CO)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)/t12-/m0/s1
InChIKeyGNDANZIPSNRDFE-LBPRGKRZSA-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 [(3S)-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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Frequently Asked Questions

What is the IUPAC name of [(3S)-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 [(3S)-8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (CID 53377558) is [(3S)-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 [(3S)-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 [(3S)-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)c3OC[C@@H]2CO)nc1.
What is the InChIKey of [(3S)-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-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of [(3S)-8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[(3S)-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 [(3S)-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 53377558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).