6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one

C23H21F3N6O2 — CID 25143248

IUPAC6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESO=C1NCc2cc(-c3[nH]ncc3CN3C4CC3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2O1
InChIInChI=1S/C23H21F3N6O2/c24-23(25,26)16-2-4-20(27-9-16)31-11-17-6-18(12-31)32(17)10-15-8-29-30-21(15)13-1-3-19-14(5-13)7-28-22(33)34-19/h1-5,8-9,17-18H,6-7,10-12H2,(H,28,33)(H,29,30)
InChIKeyHBWTWQFJOLVXOQ-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.56
Rot. Bonds4

About 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one

6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 25143248) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
PubChem CID25143248
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESO=C1NCc2cc(-c3[nH]ncc3CN3C4CC3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2O1
InChIInChI=1S/C23H21F3N6O2/c24-23(25,26)16-2-4-20(27-9-16)31-11-17-6-18(12-31)32(17)10-15-8-29-30-21(15)13-1-3-19-14(5-13)7-28-22(33)34-19/h1-5,8-9,17-18H,6-7,10-12H2,(H,28,33)(H,29,30)
InChIKeyHBWTWQFJOLVXOQ-UHFFFAOYSA-N
XLogP3.56
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The IUPAC name of 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (CID 25143248) is 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The canonical SMILES for 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is O=C1NCc2cc(-c3[nH]ncc3CN3C4CC3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2O1.
What is the InChIKey of 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The InChIKey is HBWTWQFJOLVXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c24-23(25,26)16-2-4-20(27-9-16)31-11-17-6-18(12-31)32(17)10-15-8-29-30-21(15)13-1-3-19-14(5-13)7-28-22(33)34-19/h1-5,8-9,17-18H,6-7,10-12H2,(H,28,33)(H,29,30).
What are the key properties of 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one has a molecular weight of 470.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 25143248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).