2-[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-1-ol

C28H30F2N6O2 — CID 57461325

IUPAC2-[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-1-ol
SMILESCC(C)(CO)N1CCC(c2ccc3c(c2)-c2nn(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)CC1
InChIInChI=1S/C28H30F2N6O2/c1-28(2,16-37)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
InChIKeyUVQCVRBEHXOYOU-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.28
Rot. Bonds5

About 2-[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-1-ol

2-[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-1-ol (PubChem CID 57461325) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[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-1-ol.

Molecular Properties

Compound Name2-[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-1-ol
PubChem CID57461325
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name2-[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-1-ol
SMILESCC(C)(CO)N1CCC(c2ccc3c(c2)-c2nn(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)CC1
InChIInChI=1S/C28H30F2N6O2/c1-28(2,16-37)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
InChIKeyUVQCVRBEHXOYOU-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 2-[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-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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-1-ol?
The IUPAC name of 2-[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-1-ol (CID 57461325) is 2-[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-1-ol.
What is the SMILES notation for 2-[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-1-ol?
The canonical SMILES for 2-[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-1-ol is CC(C)(CO)N1CCC(c2ccc3c(c2)-c2nn(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)CC1.
What is the InChIKey of 2-[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-1-ol?
The InChIKey is UVQCVRBEHXOYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-28(2,16-37)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 2-[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-1-ol?
2-[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-1-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 2-[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-1-ol is sourced from PubChem (CID 57461325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).