(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15BrFN — CID 126173839

IUPAC(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cc(Br)cc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C18H15BrFN/c19-12-9-15-13-7-4-8-14(13)17(11-5-2-1-3-6-11)21-18(15)16(20)10-12/h1-7,9-10,13-14,17,21H,8H2/t13-,14-,17-/m1/s1
InChIKeyIQWJWWZBPUIEQD-CKEIUWERSA-N
MW344.23 g/mol
LogP5.41
Rot. Bonds1

About (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126173839) has the molecular formula C18H15BrFN and a molecular weight of 344.23 g/mol. Its IUPAC name is (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126173839
Molecular FormulaC18H15BrFN
Molecular Weight344.23 g/mol
Exact Mass343.04
IUPAC Name(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cc(Br)cc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C18H15BrFN/c19-12-9-15-13-7-4-8-14(13)17(11-5-2-1-3-6-11)21-18(15)16(20)10-12/h1-7,9-10,13-14,17,21H,8H2/t13-,14-,17-/m1/s1
InChIKeyIQWJWWZBPUIEQD-CKEIUWERSA-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'}

Analyze (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aS,4R,9bR)-6,8-difluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 66552841
8-bromo-6-fluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2947491
(3aR,4S,9bS)-8-bromo-6-fluoro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6547242
4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11897166
(3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26478725
methyl 4-(8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 3661097
methyl 4-[(3aR,4R,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11897081
(3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171805
(3aR,4S,9bS)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171808
(3aS,4R,9bS)-8-bromo-6-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126170772
2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 11897182
(4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215682

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126173839) is (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1cc(Br)cc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is IQWJWWZBPUIEQD-CKEIUWERSA-N. The full InChI is InChI=1S/C18H15BrFN/c19-12-9-15-13-7-4-8-14(13)17(11-5-2-1-3-6-11)21-18(15)16(20)10-12/h1-7,9-10,13-14,17,21H,8H2/t13-,14-,17-/m1/s1.
What are the key properties of (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-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 (3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126173839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).