2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole

C31H33FN2O3 — CID 58408113

IUPAC2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole
SMILESCCOc1cc(CN2CC[C@H]3C(Cc4nc5ccccc5o4)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H33FN2O3/c1-3-36-29-17-20(16-28(35-2)31(29)21-8-11-23(32)12-9-21)19-34-15-14-24-22(10-13-26(24)34)18-30-33-25-6-4-5-7-27(25)37-30/h4-9,11-12,16-17,22,24,26H,3,10,13-15,18-19H2,1-2H3/t22?,24-,26+/m0/s1
InChIKeyNEGOANURRNPXDX-DEPGXCFZSA-N
MW500.61 g/mol
LogP6.88
Rot. Bonds8

About 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole

2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole (PubChem CID 58408113) has the molecular formula C31H33FN2O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole
PubChem CID58408113
Molecular FormulaC31H33FN2O3
Molecular Weight500.61 g/mol
Exact Mass500.25
IUPAC Name2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole
SMILESCCOc1cc(CN2CC[C@H]3C(Cc4nc5ccccc5o4)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H33FN2O3/c1-3-36-29-17-20(16-28(35-2)31(29)21-8-11-23(32)12-9-21)19-34-15-14-24-22(10-13-26(24)34)18-30-33-25-6-4-5-7-27(25)37-30/h4-9,11-12,16-17,22,24,26H,3,10,13-15,18-19H2,1-2H3/t22?,24-,26+/m0/s1
InChIKeyNEGOANURRNPXDX-DEPGXCFZSA-N
XLogP6.88
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole (CID 58408113) is 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole is CCOc1cc(CN2CC[C@H]3C(Cc4nc5ccccc5o4)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole?
The InChIKey is NEGOANURRNPXDX-DEPGXCFZSA-N. The full InChI is InChI=1S/C31H33FN2O3/c1-3-36-29-17-20(16-28(35-2)31(29)21-8-11-23(32)12-9-21)19-34-15-14-24-22(10-13-26(24)34)18-30-33-25-6-4-5-7-27(25)37-30/h4-9,11-12,16-17,22,24,26H,3,10,13-15,18-19H2,1-2H3/t22?,24-,26+/m0/s1.
What are the key properties of 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole?
2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole has a molecular weight of 500.61 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 58408113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).