(1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H17BrN2O2 — CID 11905647

IUPAC(1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1Br
InChIInChI=1S/C18H17BrN2O2/c1-10-2-3-11(8-14(10)19)9-20-21-17(22)15-12-4-5-13(7-6-12)16(15)18(21)23/h2-5,8-9,12-13,15-16H,6-7H2,1H3/b20-9-/t12-,13+,15-,16+
InChIKeyWBSFXZTVKOZXJL-KUVOZTAASA-N
MW373.25 g/mol
LogP3.29
Rot. Bonds2

About (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 11905647) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID11905647
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name(1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1Br
InChIInChI=1S/C18H17BrN2O2/c1-10-2-3-11(8-14(10)19)9-20-21-17(22)15-12-4-5-13(7-6-12)16(15)18(21)23/h2-5,8-9,12-13,15-16H,6-7H2,1H3/b20-9-/t12-,13+,15-,16+
InChIKeyWBSFXZTVKOZXJL-KUVOZTAASA-N
XLogP3.29
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.29
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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Related Compounds

(1R,2S,6S,7R)-4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136910538
(1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672605
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5336193
(1R,2R,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333
(1S,2R,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136854313
(1R,2S,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829042
(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814775
4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3100456
(1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 22525494
(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 23307017
(1R,2S,6S,7R)-4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829045
(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126153538

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 11905647) is (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1Br.
What is the InChIKey of (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is WBSFXZTVKOZXJL-KUVOZTAASA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-10-2-3-11(8-14(10)19)9-20-21-17(22)15-12-4-5-13(7-6-12)16(15)18(21)23/h2-5,8-9,12-13,15-16H,6-7H2,1H3/b20-9-/t12-,13+,15-,16+.
What are the key properties of (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 373.25 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 11905647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).