methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate

C27H25ClFNO6 — CID 71460928

IUPACmethyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate
SMILESCOC(=O)N[C@H]1C[C@@H](c2cccc(F)c2)[C@]2(c3ccc(Cl)cc3)Oc3cc(OC)cc(OC)c3[C@]12O
InChIInChI=1S/C27H25ClFNO6/c1-33-19-12-21(34-2)24-22(13-19)36-27(16-7-9-17(28)10-8-16)20(15-5-4-6-18(29)11-15)14-23(26(24,27)32)30-25(31)35-3/h4-13,20,23,32H,14H2,1-3H3,(H,30,31)/t20-,23-,26+,27-/m0/s1
InChIKeyBRQYDEUIFACDDZ-MNUJBRLQSA-N
MW513.95 g/mol
LogP4.88
Rot. Bonds5

About methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate

methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate (PubChem CID 71460928) has the molecular formula C27H25ClFNO6 and a molecular weight of 513.95 g/mol. Its IUPAC name is methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate
PubChem CID71460928
Molecular FormulaC27H25ClFNO6
Molecular Weight513.95 g/mol
Exact Mass513.14
IUPAC Namemethyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate
SMILESCOC(=O)N[C@H]1C[C@@H](c2cccc(F)c2)[C@]2(c3ccc(Cl)cc3)Oc3cc(OC)cc(OC)c3[C@]12O
InChIInChI=1S/C27H25ClFNO6/c1-33-19-12-21(34-2)24-22(13-19)36-27(16-7-9-17(28)10-8-16)20(15-5-4-6-18(29)11-15)14-23(26(24,27)32)30-25(31)35-3/h4-13,20,23,32H,14H2,1-3H3,(H,30,31)/t20-,23-,26+,27-/m0/s1
InChIKeyBRQYDEUIFACDDZ-MNUJBRLQSA-N
XLogP4.88
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate?
The IUPAC name of methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate (CID 71460928) is methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate?
The canonical SMILES for methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate is COC(=O)N[C@H]1C[C@@H](c2cccc(F)c2)[C@]2(c3ccc(Cl)cc3)Oc3cc(OC)cc(OC)c3[C@]12O.
What is the InChIKey of methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate?
The InChIKey is BRQYDEUIFACDDZ-MNUJBRLQSA-N. The full InChI is InChI=1S/C27H25ClFNO6/c1-33-19-12-21(34-2)24-22(13-19)36-27(16-7-9-17(28)10-8-16)20(15-5-4-6-18(29)11-15)14-23(26(24,27)32)30-25(31)35-3/h4-13,20,23,32H,14H2,1-3H3,(H,30,31)/t20-,23-,26+,27-/m0/s1.
What are the key properties of methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate?
methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate has a molecular weight of 513.95 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]carbamate is sourced from PubChem (CID 71460928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).