4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H16BrF2NO — CID 2947467

IUPAC4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1C1Nc2c(F)cc(F)cc2C2C=CCC21
InChIInChI=1S/C19H16BrF2NO/c1-24-17-6-5-10(20)7-15(17)18-13-4-2-3-12(13)14-8-11(21)9-16(22)19(14)23-18/h2-3,5-9,12-13,18,23H,4H2,1H3
InChIKeyDABIPKHAFYILJH-UHFFFAOYSA-N
MW392.24 g/mol
LogP5.56
Rot. Bonds2

About 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2947467) has the molecular formula C19H16BrF2NO and a molecular weight of 392.24 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2947467
Molecular FormulaC19H16BrF2NO
Molecular Weight392.24 g/mol
Exact Mass391.04
IUPAC Name4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1C1Nc2c(F)cc(F)cc2C2C=CCC21
InChIInChI=1S/C19H16BrF2NO/c1-24-17-6-5-10(20)7-15(17)18-13-4-2-3-12(13)14-8-11(21)9-16(22)19(14)23-18/h2-3,5-9,12-13,18,23H,4H2,1H3
InChIKeyDABIPKHAFYILJH-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.24
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2947467) is 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Br)cc1C1Nc2c(F)cc(F)cc2C2C=CCC21.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is DABIPKHAFYILJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2NO/c1-24-17-6-5-10(20)7-15(17)18-13-4-2-3-12(13)14-8-11(21)9-16(22)19(14)23-18/h2-3,5-9,12-13,18,23H,4H2,1H3.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 392.24 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2947467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).