2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one

C24H21FN2O2 — CID 129173260

IUPAC2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESC=CCN1C(=O)C2(CCCC2)N=C1c1ccc(-c2ccc3occc3c2)cc1F
InChIInChI=1S/C24H21FN2O2/c1-2-12-27-22(26-24(23(27)28)10-3-4-11-24)19-7-5-17(15-20(19)25)16-6-8-21-18(14-16)9-13-29-21/h2,5-9,13-15H,1,3-4,10-12H2
InChIKeyQOYUPBVXRCVWKE-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.33
Rot. Bonds4

About 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one

2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 129173260) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID129173260
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESC=CCN1C(=O)C2(CCCC2)N=C1c1ccc(-c2ccc3occc3c2)cc1F
InChIInChI=1S/C24H21FN2O2/c1-2-12-27-22(26-24(23(27)28)10-3-4-11-24)19-7-5-17(15-20(19)25)16-6-8-21-18(14-16)9-13-29-21/h2,5-9,13-15H,1,3-4,10-12H2
InChIKeyQOYUPBVXRCVWKE-UHFFFAOYSA-N
XLogP5.33
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one (CID 129173260) is 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one is C=CCN1C(=O)C2(CCCC2)N=C1c1ccc(-c2ccc3occc3c2)cc1F.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is QOYUPBVXRCVWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2/c1-2-12-27-22(26-24(23(27)28)10-3-4-11-24)19-7-5-17(15-20(19)25)16-6-8-21-18(14-16)9-13-29-21/h2,5-9,13-15H,1,3-4,10-12H2.
What are the key properties of 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one?
2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 388.44 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 129173260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).