1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

C23H27FN4O4 — CID 25317493

IUPAC1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C23H27FN4O4/c24-15-6-8-16(9-7-15)25-23(30)26-19-18-14-31-22(32-18)20(21(19)29)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,18-22,29H,10-14H2,(H2,25,26,30)/t18-,19-,20-,21+,22-/m1/s1
InChIKeyOPJXZSIXQLIUFX-CSEOROSGSA-N
MW442.49 g/mol
LogP1.62
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 25317493) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID25317493
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C23H27FN4O4/c24-15-6-8-16(9-7-15)25-23(30)26-19-18-14-31-22(32-18)20(21(19)29)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,18-22,29H,10-14H2,(H2,25,26,30)/t18-,19-,20-,21+,22-/m1/s1
InChIKeyOPJXZSIXQLIUFX-CSEOROSGSA-N
XLogP1.62
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 25317493) is 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is O=C(Nc1ccc(F)cc1)N[C@H]1[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The InChIKey is OPJXZSIXQLIUFX-CSEOROSGSA-N. The full InChI is InChI=1S/C23H27FN4O4/c24-15-6-8-16(9-7-15)25-23(30)26-19-18-14-31-22(32-18)20(21(19)29)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,18-22,29H,10-14H2,(H2,25,26,30)/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea has a molecular weight of 442.49 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is sourced from PubChem (CID 25317493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).