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

C27H21NO5 — CID 169217034

IUPAC(1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(=O)c2cc3cc(N4C(=O)[C@@H]5[C@@H]6C=C[C@@H]([C@H]7C[C@@H]67)[C@@H]5C4=O)ccc3o2)cc1
InChIInChI=1S/C27H21NO5/c1-32-16-5-2-13(3-6-16)25(29)22-11-14-10-15(4-9-21(14)33-22)28-26(30)23-17-7-8-18(20-12-19(17)20)24(23)27(28)31/h2-11,17-20,23-24H,12H2,1H3/t17-,18+,19+,20-,23-,24+
InChIKeyMCGBSQDXBOIDCM-YQIGBREXSA-N
MW439.47 g/mol
LogP4.23
Rot. Bonds4

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

(1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217034) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217034
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name(1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(=O)c2cc3cc(N4C(=O)[C@@H]5[C@@H]6C=C[C@@H]([C@H]7C[C@@H]67)[C@@H]5C4=O)ccc3o2)cc1
InChIInChI=1S/C27H21NO5/c1-32-16-5-2-13(3-6-16)25(29)22-11-14-10-15(4-9-21(14)33-22)28-26(30)23-17-7-8-18(20-12-19(17)20)24(23)27(28)31/h2-11,17-20,23-24H,12H2,1H3/t17-,18+,19+,20-,23-,24+
InChIKeyMCGBSQDXBOIDCM-YQIGBREXSA-N
XLogP4.23
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217034) is (1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1ccc(C(=O)c2cc3cc(N4C(=O)[C@@H]5[C@@H]6C=C[C@@H]([C@H]7C[C@@H]67)[C@@H]5C4=O)ccc3o2)cc1.
What is the InChIKey of (1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is MCGBSQDXBOIDCM-YQIGBREXSA-N. The full InChI is InChI=1S/C27H21NO5/c1-32-16-5-2-13(3-6-16)25(29)22-11-14-10-15(4-9-21(14)33-22)28-26(30)23-17-7-8-18(20-12-19(17)20)24(23)27(28)31/h2-11,17-20,23-24H,12H2,1H3/t17-,18+,19+,20-,23-,24+.
What are the key properties of (1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 439.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,10R)-4-[2-(4-methoxybenzoyl)-1-benzofuran-5-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).