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

C23H23F3N6O2 — CID 25142974

IUPAC6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESO=C1NCc2cc(-c3[nH]ncc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIInChI=1S/C23H23F3N6O2/c24-23(25,26)18-3-5-20(27-13-18)32-7-1-6-31(8-9-32)14-17-12-29-30-21(17)15-2-4-19-16(10-15)11-28-22(33)34-19/h2-5,10,12-13H,1,6-9,11,14H2,(H,28,33)(H,29,30)
InChIKeyQCKWMYXATASDQG-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.80
Rot. Bonds4

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

6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 25142974) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
PubChem CID25142974
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESO=C1NCc2cc(-c3[nH]ncc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIInChI=1S/C23H23F3N6O2/c24-23(25,26)18-3-5-20(27-13-18)32-7-1-6-31(8-9-32)14-17-12-29-30-21(17)15-2-4-19-16(10-15)11-28-22(33)34-19/h2-5,10,12-13H,1,6-9,11,14H2,(H,28,33)(H,29,30)
InChIKeyQCKWMYXATASDQG-UHFFFAOYSA-N
XLogP3.80
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-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-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The IUPAC name of 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (CID 25142974) is 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The canonical SMILES for 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is O=C1NCc2cc(-c3[nH]ncc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1.
What is the InChIKey of 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The InChIKey is QCKWMYXATASDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c24-23(25,26)18-3-5-20(27-13-18)32-7-1-6-31(8-9-32)14-17-12-29-30-21(17)15-2-4-19-16(10-15)11-28-22(33)34-19/h2-5,10,12-13H,1,6-9,11,14H2,(H,28,33)(H,29,30).
What are the key properties of 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one has a molecular weight of 472.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 25142974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).