1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea

C17H24FN3O4 — CID 74419511

IUPAC1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
SMILESCCN(CC)C1C2OCC(O2)C(NC(=O)Nc2ccc(F)cc2)C1O
InChIInChI=1S/C17H24FN3O4/c1-3-21(4-2)14-15(22)13(12-9-24-16(14)25-12)20-17(23)19-11-7-5-10(18)6-8-11/h5-8,12-16,22H,3-4,9H2,1-2H3,(H2,19,20,23)
InChIKeyIEMCAONAKXHMEG-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.14
Rot. Bonds5

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

1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 74419511) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
PubChem CID74419511
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Name1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
SMILESCCN(CC)C1C2OCC(O2)C(NC(=O)Nc2ccc(F)cc2)C1O
InChIInChI=1S/C17H24FN3O4/c1-3-21(4-2)14-15(22)13(12-9-24-16(14)25-12)20-17(23)19-11-7-5-10(18)6-8-11/h5-8,12-16,22H,3-4,9H2,1-2H3,(H2,19,20,23)
InChIKeyIEMCAONAKXHMEG-UHFFFAOYSA-N
XLogP1.14
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)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-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea (CID 74419511) is 1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea is CCN(CC)C1C2OCC(O2)C(NC(=O)Nc2ccc(F)cc2)C1O.
What is the InChIKey of 1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is IEMCAONAKXHMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-3-21(4-2)14-15(22)13(12-9-24-16(14)25-12)20-17(23)19-11-7-5-10(18)6-8-11/h5-8,12-16,22H,3-4,9H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 353.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 74419511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).