(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15BrFN — CID 126174429

IUPAC(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccccc1[C@@H]1Nc2c(Br)cccc2[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C18H15BrFN/c19-15-9-4-8-13-11-6-3-7-12(11)17(21-18(13)15)14-5-1-2-10-16(14)20/h1-6,8-12,17,21H,7H2/t11-,12+,17-/m1/s1
InChIKeyKSTBWQDYGITTJK-BWACUDIHSA-N
MW344.23 g/mol
LogP5.41
Rot. Bonds1

About (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126174429) has the molecular formula C18H15BrFN and a molecular weight of 344.23 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126174429
Molecular FormulaC18H15BrFN
Molecular Weight344.23 g/mol
Exact Mass343.04
IUPAC Name(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1ccccc1[C@@H]1Nc2c(Br)cccc2[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C18H15BrFN/c19-15-9-4-8-13-11-6-3-7-12(11)17(21-18(13)15)14-5-1-2-10-16(14)20/h1-6,8-12,17,21H,7H2/t11-,12+,17-/m1/s1
InChIKeyKSTBWQDYGITTJK-BWACUDIHSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.23
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144432
(3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146070
(3aR,4S,9bR)-7-chloro-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157542
(3aS,4S,9bS)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896700
(3aS,4S,9bR)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316641
(3aR,4R,9bR)-4-(2-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7106261
(3aR,4S,9bR)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7320618
(4S)-4-(2-bromophenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21230001
(3aS,4R,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880752
(3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7304906
(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210
4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 3145173

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126174429) is (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1ccccc1[C@@H]1Nc2c(Br)cccc2[C@@H]2C=CC[C@@H]21.
What is the InChIKey of (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KSTBWQDYGITTJK-BWACUDIHSA-N. The full InChI is InChI=1S/C18H15BrFN/c19-15-9-4-8-13-11-6-3-7-12(11)17(21-18(13)15)14-5-1-2-10-16(14)20/h1-6,8-12,17,21H,7H2/t11-,12+,17-/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 344.23 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126174429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).