4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one

C20H21F4NO3 — CID 121361951

IUPAC4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one
SMILESC=CC[C@@]12CCC[C@]1(OC(c1cccc3c1C(F)(F)C(=O)N3)C(F)F)OCC2
InChIInChI=1S/C20H21F4NO3/c1-2-7-18-8-4-9-19(18,27-11-10-18)28-15(16(21)22)12-5-3-6-13-14(12)20(23,24)17(26)25-13/h2-3,5-6,15-16H,1,4,7-11H2,(H,25,26)/t15?,18-,19+/m0/s1
InChIKeyFWCNJSQKTSBCQD-AOWWOYQVSA-N
MW399.38 g/mol
LogP4.92
Rot. Bonds6

About 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one

4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one (PubChem CID 121361951) has the molecular formula C20H21F4NO3 and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one.

Molecular Properties

Compound Name4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one
PubChem CID121361951
Molecular FormulaC20H21F4NO3
Molecular Weight399.38 g/mol
Exact Mass399.15
IUPAC Name4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one
SMILESC=CC[C@@]12CCC[C@]1(OC(c1cccc3c1C(F)(F)C(=O)N3)C(F)F)OCC2
InChIInChI=1S/C20H21F4NO3/c1-2-7-18-8-4-9-19(18,27-11-10-18)28-15(16(21)22)12-5-3-6-13-14(12)20(23,24)17(26)25-13/h2-3,5-6,15-16H,1,4,7-11H2,(H,25,26)/t15?,18-,19+/m0/s1
InChIKeyFWCNJSQKTSBCQD-AOWWOYQVSA-N
XLogP4.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one?
The IUPAC name of 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one (CID 121361951) is 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one.
What is the SMILES notation for 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one?
The canonical SMILES for 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one is C=CC[C@@]12CCC[C@]1(OC(c1cccc3c1C(F)(F)C(=O)N3)C(F)F)OCC2.
What is the InChIKey of 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one?
The InChIKey is FWCNJSQKTSBCQD-AOWWOYQVSA-N. The full InChI is InChI=1S/C20H21F4NO3/c1-2-7-18-8-4-9-19(18,27-11-10-18)28-15(16(21)22)12-5-3-6-13-14(12)20(23,24)17(26)25-13/h2-3,5-6,15-16H,1,4,7-11H2,(H,25,26)/t15?,18-,19+/m0/s1.
What are the key properties of 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one?
4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one has a molecular weight of 399.38 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(3aR,6aR)-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6a-yl]oxy]-2,2-difluoroethyl]-3,3-difluoro-1H-indol-2-one is sourced from PubChem (CID 121361951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).