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

C25H23BrN2O4 — CID 98069886

IUPAC(1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H23BrN2O4/c1-31-20-12-16(11-19(26)23(20)32-14-15-5-3-2-4-6-15)13-27-28-24(29)21-17-7-8-18(10-9-17)22(21)25(28)30/h2-8,11-13,17-18,21-22H,9-10,14H2,1H3/b27-13-/t17-,18-,21-,22+/m0/s1
InChIKeyAFTJQLPUITVNHR-PSAXNSKLSA-N
MW495.37 g/mol
LogP4.57
Rot. Bonds6

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

(1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 98069886) has the molecular formula C25H23BrN2O4 and a molecular weight of 495.37 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID98069886
Molecular FormulaC25H23BrN2O4
Molecular Weight495.37 g/mol
Exact Mass494.08
IUPAC Name(1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H23BrN2O4/c1-31-20-12-16(11-19(26)23(20)32-14-15-5-3-2-4-6-15)13-27-28-24(29)21-17-7-8-18(10-9-17)22(21)25(28)30/h2-8,11-13,17-18,21-22H,9-10,14H2,1H3/b27-13-/t17-,18-,21-,22+/m0/s1
InChIKeyAFTJQLPUITVNHR-PSAXNSKLSA-N
XLogP4.57
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 54.57
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

(1S,2R,6R,7S)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814793
(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
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98828363
(1R,2R,6S,7R)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409264
4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4299742
(15S,19S)-17-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126086394
(1S,2S,6R,7S)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814885
(1R,2S,6S,7R)-4-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124535667
(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
(1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413156
(1R,2R,6S,7R)-4-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98160765

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 98069886) is (1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is AFTJQLPUITVNHR-PSAXNSKLSA-N. The full InChI is InChI=1S/C25H23BrN2O4/c1-31-20-12-16(11-19(26)23(20)32-14-15-5-3-2-4-6-15)13-27-28-24(29)21-17-7-8-18(10-9-17)22(21)25(28)30/h2-8,11-13,17-18,21-22H,9-10,14H2,1H3/b27-13-/t17-,18-,21-,22+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 495.37 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 98069886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).