1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol

C28H30F2N6O2 — CID 58204542

IUPAC1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCC(c2ccc3c(c2)-c2nn(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)CC1
InChIInChI=1S/C28H30F2N6O2/c1-28(2,37)16-34-10-7-18(8-11-34)19-3-6-25-22(13-19)26-20(9-12-38-25)15-35(33-26)27-31-17-32-36(27)24-5-4-21(29)14-23(24)30/h3-6,13-15,17-18,37H,7-12,16H2,1-2H3
InChIKeyCCSAMCDQMKBBLW-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.28
Rot. Bonds5

About 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol

1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol (PubChem CID 58204542) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol
PubChem CID58204542
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCC(c2ccc3c(c2)-c2nn(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)CC1
InChIInChI=1S/C28H30F2N6O2/c1-28(2,37)16-34-10-7-18(8-11-34)19-3-6-25-22(13-19)26-20(9-12-38-25)15-35(33-26)27-31-17-32-36(27)24-5-4-21(29)14-23(24)30/h3-6,13-15,17-18,37H,7-12,16H2,1-2H3
InChIKeyCCSAMCDQMKBBLW-UHFFFAOYSA-N
XLogP4.28
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol (CID 58204542) is 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CCC(c2ccc3c(c2)-c2nn(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)CC1.
What is the InChIKey of 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is CCSAMCDQMKBBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-28(2,37)16-34-10-7-18(8-11-34)19-3-6-25-22(13-19)26-20(9-12-38-25)15-35(33-26)27-31-17-32-36(27)24-5-4-21(29)14-23(24)30/h3-6,13-15,17-18,37H,7-12,16H2,1-2H3.
What are the key properties of 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol?
1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 520.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 58204542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).