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

C23H19F3N4O3 — CID 53390908

IUPAC[4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3OCC2CO)nc1
InChIInChI=1S/C23H19F3N4O3/c1-32-15-6-8-20(27-10-15)30-14(11-31)12-33-21-16(3-2-4-19(21)30)22-28-17-7-5-13(23(24,25)26)9-18(17)29-22/h2-10,14,31H,11-12H2,1H3,(H,28,29)
InChIKeySBBCSIWQFXZJMF-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.54
Rot. Bonds4

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

[4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (PubChem CID 53390908) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is [4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.

Molecular Properties

Compound Name[4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID53390908
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name[4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3OCC2CO)nc1
InChIInChI=1S/C23H19F3N4O3/c1-32-15-6-8-20(27-10-15)30-14(11-31)12-33-21-16(3-2-4-19(21)30)22-28-17-7-5-13(23(24,25)26)9-18(17)29-22/h2-10,14,31H,11-12H2,1H3,(H,28,29)
InChIKeySBBCSIWQFXZJMF-UHFFFAOYSA-N
XLogP4.54
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The IUPAC name of [4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (CID 53390908) is [4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.
What is the SMILES notation for [4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The canonical SMILES for [4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is COc1ccc(N2c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3OCC2CO)nc1.
What is the InChIKey of [4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The InChIKey is SBBCSIWQFXZJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-32-15-6-8-20(27-10-15)30-14(11-31)12-33-21-16(3-2-4-19(21)30)22-28-17-7-5-13(23(24,25)26)9-18(17)29-22/h2-10,14,31H,11-12H2,1H3,(H,28,29).
What are the key properties of [4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol has a molecular weight of 456.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is sourced from PubChem (CID 53390908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).