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

C22H23FN2O3 — CID 126613209

IUPAC1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-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]1COC2[C@H](/C=C\c3ccccc3)CO[C@@H]21
InChIInChI=1S/C22H23FN2O3/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/h1-11,17,19-21H,12-14H2,(H2,24,25,26)/b9-6-/t17-,19+,20?,21-/m1/s1
InChIKeyLAEKDVJHGAPPCK-HKMWJPSCSA-N
MW382.44 g/mol
LogP3.12
Rot. Bonds5

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

1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 126613209) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID126613209
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-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]1COC2[C@H](/C=C\c3ccccc3)CO[C@@H]21
InChIInChI=1S/C22H23FN2O3/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/h1-11,17,19-21H,12-14H2,(H2,24,25,26)/b9-6-/t17-,19+,20?,21-/m1/s1
InChIKeyLAEKDVJHGAPPCK-HKMWJPSCSA-N
XLogP3.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea with MolForge

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Related Compounds

2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 11883285
1-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 75536729
1-[[(2R,3S,4R)-4-[(2-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
CID 75536740
(3S,3aR,6S,6aR)-N3,N6-Dibenzylhexahydrofuro[3,2-b]furan-3,6-diamine
CID 68107460
N-[1-(2,3-difluorophenyl)ethyl]-3-(oxolan-2-yl)morpholine-4-carboxamide
CID 128390716
1-[(3S,3aR,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126612942
1-[(3R,6S,6aR)-3-(2-phenylethynyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
CID 126612954
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
1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-fluorophenyl)urea
CID 126612967
1-[(3R,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-fluorophenyl)urea
CID 126612969
1-[(3R,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
CID 126612970
1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea
CID 126612972

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea (CID 126613209) is 1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-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,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-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]1COC2[C@H](/C=C\c3ccccc3)CO[C@@H]21.
What is the InChIKey of 1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is LAEKDVJHGAPPCK-HKMWJPSCSA-N. The full InChI is InChI=1S/C22H23FN2O3/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/h1-11,17,19-21H,12-14H2,(H2,24,25,26)/b9-6-/t17-,19+,20?,21-/m1/s1.
What are the key properties of 1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 382.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S,6aR)-3-[(Z)-2-phenylethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 126613209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).