4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol

C26H26ClFN2O2 — CID 19748833

IUPAC4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC2CN(c3ccc(F)cc3)c3ccccc3O2)CC1
InChIInChI=1S/C26H26ClFN2O2/c27-20-7-5-19(6-8-20)26(31)13-15-29(16-14-26)17-23-18-30(22-11-9-21(28)10-12-22)24-3-1-2-4-25(24)32-23/h1-12,23,31H,13-18H2
InChIKeyOIQKUULXTODXDH-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.36
Rot. Bonds4

About 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol (PubChem CID 19748833) has the molecular formula C26H26ClFN2O2 and a molecular weight of 452.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol
PubChem CID19748833
Molecular FormulaC26H26ClFN2O2
Molecular Weight452.96 g/mol
Exact Mass452.17
IUPAC Name4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CC2CN(c3ccc(F)cc3)c3ccccc3O2)CC1
InChIInChI=1S/C26H26ClFN2O2/c27-20-7-5-19(6-8-20)26(31)13-15-29(16-14-26)17-23-18-30(22-11-9-21(28)10-12-22)24-3-1-2-4-25(24)32-23/h1-12,23,31H,13-18H2
InChIKeyOIQKUULXTODXDH-UHFFFAOYSA-N
XLogP5.36
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol (CID 19748833) is 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CC2CN(c3ccc(F)cc3)c3ccccc3O2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol?
The InChIKey is OIQKUULXTODXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O2/c27-20-7-5-19(6-8-20)26(31)13-15-29(16-14-26)17-23-18-30(22-11-9-21(28)10-12-22)24-3-1-2-4-25(24)32-23/h1-12,23,31H,13-18H2.
What are the key properties of 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol?
4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol has a molecular weight of 452.96 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[[4-(4-fluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 19748833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).