(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H15ClN2O3 — CID 126414426

IUPAC(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N=Cc1ccc(-c3cccc(Cl)c3)o1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H15ClN2O3/c21-14-3-1-2-11(9-14)16-7-6-15(26-16)10-22-23-19(24)17-12-4-5-13(8-12)18(17)20(23)25/h1-7,9-10,12-13,17-18H,8H2/t12-,13-,17-,18+/m0/s1
InChIKeyYMYQKNCRYXTGEQ-DSIZOQBWSA-N
MW366.80 g/mol
LogP3.74
Rot. Bonds3

About (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126414426) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126414426
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N=Cc1ccc(-c3cccc(Cl)c3)o1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H15ClN2O3/c21-14-3-1-2-11(9-14)16-7-6-15(26-16)10-22-23-19(24)17-12-4-5-13(8-12)18(17)20(23)25/h1-7,9-10,12-13,17-18H,8H2/t12-,13-,17-,18+/m0/s1
InChIKeyYMYQKNCRYXTGEQ-DSIZOQBWSA-N
XLogP3.74
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.74
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

3-[5-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126408962
2-chloro-5-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 124920174
methyl 2-chloro-5-[5-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 22525506
methyl 2-chloro-5-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 51689371
3-[5-[(E)-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]furan-2-yl]benzoic acid
CID 5336536
(1R,2S,6R,7R)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412028
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126409114
ethyl 2-chloro-5-[5-[(Z)-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 98160733
(1R,2S,6S,7R,8S,10S)-4-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98104926
(1R,2S,6R,7R,8S,10S)-4-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072553
(1R,2R,6R,7R)-4-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124908706
(1R,2S,6R,7R,8S,10R)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721108

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126414426) is (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1N=Cc1ccc(-c3cccc(Cl)c3)o1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YMYQKNCRYXTGEQ-DSIZOQBWSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-14-3-1-2-11(9-14)16-7-6-15(26-16)10-22-23-19(24)17-12-4-5-13(8-12)18(17)20(23)25/h1-7,9-10,12-13,17-18H,8H2/t12-,13-,17-,18+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 366.80 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126414426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).