(3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C22H17BrFN — CID 26478725

IUPAC(3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cc(Br)cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C22H17BrFN/c23-14-11-19-16-8-4-10-18(16)21(25-22(19)20(24)12-14)17-9-3-6-13-5-1-2-7-15(13)17/h1-9,11-12,16,18,21,25H,10H2/t16-,18+,21+/m0/s1
InChIKeyNTJIJLFXLQFJDV-YRISNDGFSA-N
MW394.29 g/mol
LogP6.57
Rot. Bonds1

About (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 26478725) has the molecular formula C22H17BrFN and a molecular weight of 394.29 g/mol. Its IUPAC name is (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID26478725
Molecular FormulaC22H17BrFN
Molecular Weight394.29 g/mol
Exact Mass393.05
IUPAC Name(3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFc1cc(Br)cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C22H17BrFN/c23-14-11-19-16-8-4-10-18(16)21(25-22(19)20(24)12-14)17-9-3-6-13-5-1-2-7-15(13)17/h1-9,11-12,16,18,21,25H,10H2/t16-,18+,21+/m0/s1
InChIKeyNTJIJLFXLQFJDV-YRISNDGFSA-N
XLogP6.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 56.57
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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Launch Full Analysis

Related Compounds

(3aR,4R,9bR)-8-bromo-4-(2,3-dimethoxyphenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6958632
(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173839
(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
(3aR,4S,9bS)-8-bromo-6-fluoro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6547242
(3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11887897
6,8-dimethyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239190
(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
(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171414
8-bromo-6-fluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2947491

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 26478725) is (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Fc1cc(Br)cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NTJIJLFXLQFJDV-YRISNDGFSA-N. The full InChI is InChI=1S/C22H17BrFN/c23-14-11-19-16-8-4-10-18(16)21(25-22(19)20(24)12-14)17-9-3-6-13-5-1-2-7-15(13)17/h1-9,11-12,16,18,21,25H,10H2/t16-,18+,21+/m0/s1.
What are the key properties of (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 394.29 g/mol, XLogP of 6.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 26478725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).