1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea

C22H21FN2O3 — CID 126612955

IUPAC1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)N[C@H]1CO[C@@H]2[C@@H]1OC[C@H]2C#Cc1ccccc1
InChIInChI=1S/C22H21FN2O3/c23-18-10-7-16(8-11-18)12-24-22(26)25-19-14-28-20-17(13-27-21(19)20)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-11,17,19-21H,12-14H2,(H2,24,25,26)/t17-,19+,20+,21-/m1/s1
InChIKeyGDGCHNKAAQXDOI-BVOGOJNSSA-N
MW380.42 g/mol
LogP2.46
Rot. Bonds3

About 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea

1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 126612955) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID126612955
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)N[C@H]1CO[C@@H]2[C@@H]1OC[C@H]2C#Cc1ccccc1
InChIInChI=1S/C22H21FN2O3/c23-18-10-7-16(8-11-18)12-24-22(26)25-19-14-28-20-17(13-27-21(19)20)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-11,17,19-21H,12-14H2,(H2,24,25,26)/t17-,19+,20+,21-/m1/s1
InChIKeyGDGCHNKAAQXDOI-BVOGOJNSSA-N
XLogP2.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]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-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea (CID 126612955) is 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)N[C@H]1CO[C@@H]2[C@@H]1OC[C@H]2C#Cc1ccccc1.
What is the InChIKey of 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is GDGCHNKAAQXDOI-BVOGOJNSSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-18-10-7-16(8-11-18)12-24-22(26)25-19-14-28-20-17(13-27-21(19)20)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-11,17,19-21H,12-14H2,(H2,24,25,26)/t17-,19+,20+,21-/m1/s1.
What are the key properties of 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 380.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 126612955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).