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

C24H21BrN2O3 — CID 99735539

IUPAC(1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]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(OCc3ccc(Br)cc3)cc1)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C24H21BrN2O3/c25-19-9-1-16(2-10-19)14-30-20-11-3-15(4-12-20)13-26-27-23(28)21-17-5-6-18(8-7-17)22(21)24(27)29/h1-6,9-13,17-18,21-22H,7-8,14H2/b26-13-/t17-,18-,21-,22+/m1/s1
InChIKeyJKILTKOIBGOAGQ-UPCKVLISSA-N
MW465.35 g/mol
LogP4.56
Rot. Bonds5

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

(1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 99735539) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID99735539
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Name(1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]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(OCc3ccc(Br)cc3)cc1)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C24H21BrN2O3/c25-19-9-1-16(2-10-19)14-30-20-11-3-15(4-12-20)13-26-27-23(28)21-17-5-6-18(8-7-17)22(21)24(27)29/h1-6,9-13,17-18,21-22H,7-8,14H2/b26-13-/t17-,18-,21-,22+/m1/s1
InChIKeyJKILTKOIBGOAGQ-UPCKVLISSA-N
XLogP4.56
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.56
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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Related Compounds

(1R,2R,6R,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124908165
(1R,2S,6S,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124543914
(1S,2S,6S,7S)-4-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735535
(15R,19S)-17-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124558774
(15R,19R)-17-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124558773
(1R,2R,6R,7R)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126153539
(1R,2S,6R,7R)-4-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126156337
4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3298718
4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3707360
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3299311
(1R,2R,6S,7R)-4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081253
(1R,2R,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 99735539) is (1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]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(OCc3ccc(Br)cc3)cc1)[C@@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is JKILTKOIBGOAGQ-UPCKVLISSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c25-19-9-1-16(2-10-19)14-30-20-11-3-15(4-12-20)13-26-27-23(28)21-17-5-6-18(8-7-17)22(21)24(27)29/h1-6,9-13,17-18,21-22H,7-8,14H2/b26-13-/t17-,18-,21-,22+/m1/s1.
What are the key properties of (1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 465.35 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 99735539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).