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

C28H23ClFNO4 — CID 169217140

IUPAC(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(=O)C2CC2c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)c(F)c2)cc1Cl
InChIInChI=1S/C28H23ClFNO4/c1-35-23-7-3-13(8-20(23)29)26(32)19-10-16(19)12-2-6-22(21(30)9-12)31-27(33)24-14-4-5-15(18-11-17(14)18)25(24)28(31)34/h2-9,14-19,24-25H,10-11H2,1H3/t14-,15+,16?,17+,18-,19?,24-,25+
InChIKeyIIINAWQQEKMJKV-ISBBBIMSSA-N
MW491.95 g/mol
LogP5.03
Rot. Bonds5

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

(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217140) has the molecular formula C28H23ClFNO4 and a molecular weight of 491.95 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-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-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217140
Molecular FormulaC28H23ClFNO4
Molecular Weight491.95 g/mol
Exact Mass491.13
IUPAC Name(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(=O)C2CC2c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)c(F)c2)cc1Cl
InChIInChI=1S/C28H23ClFNO4/c1-35-23-7-3-13(8-20(23)29)26(32)19-10-16(19)12-2-6-22(21(30)9-12)31-27(33)24-14-4-5-15(18-11-17(14)18)25(24)28(31)34/h2-9,14-19,24-25H,10-11H2,1H3/t14-,15+,16?,17+,18-,19?,24-,25+
InChIKeyIIINAWQQEKMJKV-ISBBBIMSSA-N
XLogP5.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 55.03
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,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-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-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217140) is (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-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-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-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-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1ccc(C(=O)C2CC2c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)c(F)c2)cc1Cl.
What is the InChIKey of (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is IIINAWQQEKMJKV-ISBBBIMSSA-N. The full InChI is InChI=1S/C28H23ClFNO4/c1-35-23-7-3-13(8-20(23)29)26(32)19-10-16(19)12-2-6-22(21(30)9-12)31-27(33)24-14-4-5-15(18-11-17(14)18)25(24)28(31)34/h2-9,14-19,24-25H,10-11H2,1H3/t14-,15+,16?,17+,18-,19?,24-,25+.
What are the key properties of (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 491.95 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,10R)-4-[4-[2-(3-chloro-4-methoxybenzoyl)cyclopropyl]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).