4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H19BrN2O3 — CID 2899938

IUPAC4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H19BrN2O3/c24-18-9-5-14(6-10-18)13-29-19-4-2-1-3-17(19)12-25-26-22(27)20-15-7-8-16(11-15)21(20)23(26)28/h1-10,12,15-16,20-21H,11,13H2
InChIKeyZAWPPHRWVHMZSZ-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.17
Rot. Bonds5

About 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2899938) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2899938
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H19BrN2O3/c24-18-9-5-14(6-10-18)13-29-19-4-2-1-3-17(19)12-25-26-22(27)20-15-7-8-16(11-15)21(20)23(26)28/h1-10,12,15-16,20-21H,11,13H2
InChIKeyZAWPPHRWVHMZSZ-UHFFFAOYSA-N
XLogP4.17
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.17
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)-[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-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124921958
(1R,2S,6S,7S,8S,10S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093227
(1R,2R,6S,7R,8S,10S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093224
(15S,19S)-17-[(Z)-[2-[(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 126048364
(15S,19R)-17-[(Z)-[2-[(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 126048363
4-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3917454
(1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414037
3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3889418
(1R,2S,6S,7R)-4-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306605
(1R,2R,6R,7R)-4-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763676
(1R,2S,6R,7R)-4-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126152155

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2899938) is 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1ccccc1OCc1ccc(Br)cc1.
What is the InChIKey of 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZAWPPHRWVHMZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c24-18-9-5-14(6-10-18)13-29-19-4-2-1-3-17(19)12-25-26-22(27)20-15-7-8-16(11-15)21(20)23(26)28/h1-10,12,15-16,20-21H,11,13H2.
What are the key properties of 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 451.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2899938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).