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

C21H23FN2O3 — CID 126612967

IUPAC1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CO[C@H]2[C@H](CCc3ccccc3)CO[C@@H]21
InChIInChI=1S/C21H23FN2O3/c22-16-8-10-17(11-9-16)23-21(25)24-18-13-27-19-15(12-26-20(18)19)7-6-14-4-2-1-3-5-14/h1-5,8-11,15,18-20H,6-7,12-13H2,(H2,23,24,25)/t15-,18+,19+,20-/m1/s1
InChIKeyGLKWVQSEVDZWDO-XFWGSAIBSA-N
MW370.42 g/mol
LogP3.36
Rot. Bonds5

About 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

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 (PubChem CID 126612967) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-fluorophenyl)urea
PubChem CID126612967
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name1-[(3R,3aS,6S,6aR)-3-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1CO[C@H]2[C@H](CCc3ccccc3)CO[C@@H]21
InChIInChI=1S/C21H23FN2O3/c22-16-8-10-17(11-9-16)23-21(25)24-18-13-27-19-15(12-26-20(18)19)7-6-14-4-2-1-3-5-14/h1-5,8-11,15,18-20H,6-7,12-13H2,(H2,23,24,25)/t15-,18+,19+,20-/m1/s1
InChIKeyGLKWVQSEVDZWDO-XFWGSAIBSA-N
XLogP3.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(F)cc1)N[C@H]1CO[C@H]2[C@H](CCc3ccccc3)CO[C@@H]21.
What is the InChIKey of 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?
The InChIKey is GLKWVQSEVDZWDO-XFWGSAIBSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-16-8-10-17(11-9-16)23-21(25)24-18-13-27-19-15(12-26-20(18)19)7-6-14-4-2-1-3-5-14/h1-5,8-11,15,18-20H,6-7,12-13H2,(H2,23,24,25)/t15-,18+,19+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 370.42 g/mol, XLogP of 3.36, 5 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-phenylethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 126612967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).