(1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C21H17BrN2O3 — CID 124908706

IUPAC(1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\c1ccc(-c3ccc(Br)cc3)o1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C21H17BrN2O3/c22-15-7-5-12(6-8-15)17-10-9-16(27-17)11-23-24-20(25)18-13-1-2-14(4-3-13)19(18)21(24)26/h1-2,5-11,13-14,18-19H,3-4H2/b23-11-/t13-,14-,18+,19+/m0/s1
InChIKeySRNMEHJLNUDWHV-LDTBZDQCSA-N
MW425.28 g/mol
LogP4.24
Rot. Bonds3

About (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 124908706) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID124908706
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name(1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\c1ccc(-c3ccc(Br)cc3)o1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C21H17BrN2O3/c22-15-7-5-12(6-8-15)17-10-9-16(27-17)11-23-24-20(25)18-13-1-2-14(4-3-13)19(18)21(24)26/h1-2,5-11,13-14,18-19H,3-4H2/b23-11-/t13-,14-,18+,19+/m0/s1
InChIKeySRNMEHJLNUDWHV-LDTBZDQCSA-N
XLogP4.24
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 124908706) is (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1/N=C\c1ccc(-c3ccc(Br)cc3)o1)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is SRNMEHJLNUDWHV-LDTBZDQCSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c22-15-7-5-12(6-8-15)17-10-9-16(27-17)11-23-24-20(25)18-13-1-2-14(4-3-13)19(18)21(24)26/h1-2,5-11,13-14,18-19H,3-4H2/b23-11-/t13-,14-,18+,19+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 425.28 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 124908706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).