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

C19H17BrFNO — CID 3136781

IUPAC4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1C1Nc2ccc(F)cc2C2C=CCC21
InChIInChI=1S/C19H17BrFNO/c1-23-18-8-5-11(20)9-16(18)19-14-4-2-3-13(14)15-10-12(21)6-7-17(15)22-19/h2-3,5-10,13-14,19,22H,4H2,1H3
InChIKeyYGLAUQAYNBUDIJ-UHFFFAOYSA-N
MW374.25 g/mol
LogP5.42
Rot. Bonds2

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

4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3136781) has the molecular formula C19H17BrFNO and a molecular weight of 374.25 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3136781
Molecular FormulaC19H17BrFNO
Molecular Weight374.25 g/mol
Exact Mass373.05
IUPAC Name4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Br)cc1C1Nc2ccc(F)cc2C2C=CCC21
InChIInChI=1S/C19H17BrFNO/c1-23-18-8-5-11(20)9-16(18)19-14-4-2-3-13(14)15-10-12(21)6-7-17(15)22-19/h2-3,5-10,13-14,19,22H,4H2,1H3
InChIKeyYGLAUQAYNBUDIJ-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.25
LogP ≤ 55.42
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)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3136781) is 4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Br)cc1C1Nc2ccc(F)cc2C2C=CCC21.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YGLAUQAYNBUDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO/c1-23-18-8-5-11(20)9-16(18)19-14-4-2-3-13(14)15-10-12(21)6-7-17(15)22-19/h2-3,5-10,13-14,19,22H,4H2,1H3.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 374.25 g/mol, XLogP of 5.42, 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)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3136781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).