4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H22BrClN2O4 — CID 5109315

IUPAC4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(Br)c(Cl)c1OC(C)(C)C
InChIInChI=1S/C21H22BrClN2O4/c1-21(2,3)29-18-13(28-4)8-12(16(22)17(18)23)9-24-25-19(26)14-10-5-6-11(7-10)15(14)20(25)27/h5-6,8-11,14-15H,7H2,1-4H3
InChIKeyCGWMMVCPNZSQMF-UHFFFAOYSA-N
MW481.77 g/mol
LogP4.43
Rot. Bonds4

About 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5109315) has the molecular formula C21H22BrClN2O4 and a molecular weight of 481.77 g/mol. Its IUPAC name is 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5109315
Molecular FormulaC21H22BrClN2O4
Molecular Weight481.77 g/mol
Exact Mass480.05
IUPAC Name4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(Br)c(Cl)c1OC(C)(C)C
InChIInChI=1S/C21H22BrClN2O4/c1-21(2,3)29-18-13(28-4)8-12(16(22)17(18)23)9-24-25-19(26)14-10-5-6-11(7-10)15(14)20(25)27/h5-6,8-11,14-15H,7H2,1-4H3
InChIKeyCGWMMVCPNZSQMF-UHFFFAOYSA-N
XLogP4.43
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.77
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6S,7R)-4-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408073
ethyl 2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate
CID 126408924
4-[[3-bromo-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3458028
(1R,2R,6S,7R)-4-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412673
(1R,2R,6S,7R)-4-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409140
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98675211
(1R,2R,6S,7R)-4-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124922179
4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5100013
(1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411025
(1R,2R,6S,7R)-4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413257
(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
(1R,2R,6S,7R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536078

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5109315) is 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(Br)c(Cl)c1OC(C)(C)C.
What is the InChIKey of 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CGWMMVCPNZSQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN2O4/c1-21(2,3)29-18-13(28-4)8-12(16(22)17(18)23)9-24-25-19(26)14-10-5-6-11(7-10)15(14)20(25)27/h5-6,8-11,14-15H,7H2,1-4H3.
What are the key properties of 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 481.77 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5109315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).