(4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15BrFN — CID 21215682

IUPAC(4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cccc2c1N[C@H](c1cccc(Br)c1)C1CC=CC21
InChIInChI=1S/C18H15BrFN/c19-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(20)18(15)21-17/h1-6,8-10,13-14,17,21H,7H2/t13?,14?,17-/m1/s1
InChIKeyUTTKTVCBGPKFFE-MQBCKMQZSA-N
MW344.23 g/mol
LogP5.41
Rot. Bonds1

About (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 21215682) has the molecular formula C18H15BrFN and a molecular weight of 344.23 g/mol. Its IUPAC name is (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID21215682
Molecular FormulaC18H15BrFN
Molecular Weight344.23 g/mol
Exact Mass343.04
IUPAC Name(4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cccc2c1N[C@H](c1cccc(Br)c1)C1CC=CC21
InChIInChI=1S/C18H15BrFN/c19-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(20)18(15)21-17/h1-6,8-10,13-14,17,21H,7H2/t13?,14?,17-/m1/s1
InChIKeyUTTKTVCBGPKFFE-MQBCKMQZSA-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

(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210
(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6982563
(3aS,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11901141
6-fluoro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136810
(3aS,4R,9bS)-4-(3-bromophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51414758
(3aR,4S,9bR)-4-(3-bromophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 28947180
(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11839259
(3aR,4S,9bR)-4-(3-bromophenyl)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126161447
4-(3,4-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241897
(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173839
(3aS,4R,9bR)-4-(3-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 6554197
(3aR,4S,9bS)-8-bromo-6-fluoro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6547242

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 21215682) is (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1cccc2c1N[C@H](c1cccc(Br)c1)C1CC=CC21.
What is the InChIKey of (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is UTTKTVCBGPKFFE-MQBCKMQZSA-N. The full InChI is InChI=1S/C18H15BrFN/c19-12-5-1-4-11(10-12)17-14-7-2-6-13(14)15-8-3-9-16(20)18(15)21-17/h1-6,8-10,13-14,17,21H,7H2/t13?,14?,17-/m1/s1.
What are the key properties of (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(4S)-4-(3-bromophenyl)-6-fluoro-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 (4S)-4-(3-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 21215682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).