(1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H15FN2O2 — CID 98049768

IUPAC(1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(F)cc1)[C@@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C18H15FN2O2/c19-11-3-1-10(2-4-11)9-20-21-16(22)14-12-5-6-13(15(14)17(21)23)18(12)7-8-18/h1-6,9,12-15H,7-8H2/b20-9-/t12-,13-,14-,15+/m0/s1
InChIKeyZBIPNWULXOSQEB-ZRZUSTBJSA-N
MW310.33 g/mol
LogP2.36
Rot. Bonds2

About (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 98049768) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID98049768
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name(1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(F)cc1)[C@@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C18H15FN2O2/c19-11-3-1-10(2-4-11)9-20-21-16(22)14-12-5-6-13(15(14)17(21)23)18(12)7-8-18/h1-6,9,12-15H,7-8H2/b20-9-/t12-,13-,14-,15+/m0/s1
InChIKeyZBIPNWULXOSQEB-ZRZUSTBJSA-N
XLogP2.36
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 98049768) is (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1ccc(F)cc1)[C@@H]1C=C[C@@H]2C12CC2.
What is the InChIKey of (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is ZBIPNWULXOSQEB-ZRZUSTBJSA-N. The full InChI is InChI=1S/C18H15FN2O2/c19-11-3-1-10(2-4-11)9-20-21-16(22)14-12-5-6-13(15(14)17(21)23)18(12)7-8-18/h1-6,9,12-15H,7-8H2/b20-9-/t12-,13-,14-,15+/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 310.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 98049768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).