(1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C23H16ClF3N2O3 — CID 98113319

IUPAC(1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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(-c3cc(C(F)(F)F)ccc3Cl)o1)[C@@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C23H16ClF3N2O3/c24-16-5-1-11(23(25,26)27)9-13(16)17-6-2-12(32-17)10-28-29-20(30)18-14-3-4-15(19(18)21(29)31)22(14)7-8-22/h1-6,9-10,14-15,18-19H,7-8H2/b28-10-/t14-,15-,18-,19-/m0/s1
InChIKeyYOOAFJXUWGCWJM-SDJWKGGESA-N
MW460.84 g/mol
LogP5.15
Rot. Bonds3

About (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 98113319) has the molecular formula C23H16ClF3N2O3 and a molecular weight of 460.84 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID98113319
Molecular FormulaC23H16ClF3N2O3
Molecular Weight460.84 g/mol
Exact Mass460.08
IUPAC Name(1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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(-c3cc(C(F)(F)F)ccc3Cl)o1)[C@@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C23H16ClF3N2O3/c24-16-5-1-11(23(25,26)27)9-13(16)17-6-2-12(32-17)10-28-29-20(30)18-14-3-4-15(19(18)21(29)31)22(14)7-8-22/h1-6,9-10,14-15,18-19H,7-8H2/b28-10-/t14-,15-,18-,19-/m0/s1
InChIKeyYOOAFJXUWGCWJM-SDJWKGGESA-N
XLogP5.15
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 98113319) is (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]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(-c3cc(C(F)(F)F)ccc3Cl)o1)[C@@H]1C=C[C@@H]2C12CC2.
What is the InChIKey of (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is YOOAFJXUWGCWJM-SDJWKGGESA-N. The full InChI is InChI=1S/C23H16ClF3N2O3/c24-16-5-1-11(23(25,26)27)9-13(16)17-6-2-12(32-17)10-28-29-20(30)18-14-3-4-15(19(18)21(29)31)22(14)7-8-22/h1-6,9-10,14-15,18-19H,7-8H2/b28-10-/t14-,15-,18-,19-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 460.84 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 98113319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).