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

C23H19F3N4O4 — CID 67411139

IUPAC[(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5ccc(OC(F)(F)F)cc5[nH]4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C23H19F3N4O4/c1-32-15-6-8-20(27-10-15)30-13(11-31)12-33-21-16(3-2-4-19(21)30)22-28-17-7-5-14(9-18(17)29-22)34-23(24,25)26/h2-10,13,31H,11-12H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyHGHRYRIKBRFEJJ-ZDUSSCGKSA-N
MW472.42 g/mol
LogP4.42
Rot. Bonds5

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

[(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (PubChem CID 67411139) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is [(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID67411139
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name[(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5ccc(OC(F)(F)F)cc5[nH]4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C23H19F3N4O4/c1-32-15-6-8-20(27-10-15)30-13(11-31)12-33-21-16(3-2-4-19(21)30)22-28-17-7-5-14(9-18(17)29-22)34-23(24,25)26/h2-10,13,31H,11-12H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyHGHRYRIKBRFEJJ-ZDUSSCGKSA-N
XLogP4.42
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The IUPAC name of [(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (CID 67411139) is [(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.
What is the SMILES notation for [(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The canonical SMILES for [(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is COc1ccc(N2c3cccc(-c4nc5ccc(OC(F)(F)F)cc5[nH]4)c3OC[C@@H]2CO)nc1.
What is the InChIKey of [(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The InChIKey is HGHRYRIKBRFEJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-32-15-6-8-20(27-10-15)30-13(11-31)12-33-21-16(3-2-4-19(21)30)22-28-17-7-5-14(9-18(17)29-22)34-23(24,25)26/h2-10,13,31H,11-12H2,1H3,(H,28,29)/t13-/m0/s1.
What are the key properties of [(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol has a molecular weight of 472.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is sourced from PubChem (CID 67411139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).