(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C20H19NO4 — CID 98070384

IUPAC(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H19NO4/c1-9(22)10-3-6-16(25-2)15(7-10)21-19(23)17-11-4-5-12(14-8-13(11)14)18(17)20(21)24/h3-7,11-14,17-18H,8H2,1-2H3/t11-,12-,13-,14-,17+,18+/m1/s1
InChIKeyDGVRNHPCWONSDI-YKWLKKDSSA-N
MW337.38 g/mol
LogP2.46
Rot. Bonds3

About (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98070384) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98070384
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C20H19NO4/c1-9(22)10-3-6-16(25-2)15(7-10)21-19(23)17-11-4-5-12(14-8-13(11)14)18(17)20(21)24/h3-7,11-14,17-18H,8H2,1-2H3/t11-,12-,13-,14-,17+,18+/m1/s1
InChIKeyDGVRNHPCWONSDI-YKWLKKDSSA-N
XLogP2.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,6R,7R,8S,10R)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811624
(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198635
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methoxybenzoate
CID 21071841
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217178
[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl] acetate
CID 3669849
methyl 4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124752154
(3aR,4R,7S,7aR)-2-(5-acetyl-2-methoxyphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11881705
4-(2-methoxy-4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2860885
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98143223

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98070384) is (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is DGVRNHPCWONSDI-YKWLKKDSSA-N. The full InChI is InChI=1S/C20H19NO4/c1-9(22)10-3-6-16(25-2)15(7-10)21-19(23)17-11-4-5-12(14-8-13(11)14)18(17)20(21)24/h3-7,11-14,17-18H,8H2,1-2H3/t11-,12-,13-,14-,17+,18+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 337.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98070384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).