(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H17ClFNO — CID 797623

IUPAC(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Cl)c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H17ClFNO/c1-23-16-10-9-15(20)17-13-3-2-4-14(13)18(22-19(16)17)11-5-7-12(21)8-6-11/h2-3,5-10,13-14,18,22H,4H2,1H3/t13-,14+,18+/m0/s1
InChIKeyJQRBCYRXMJSMHL-PMUMKWKESA-N
MW329.80 g/mol
LogP5.31
Rot. Bonds2

About (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 797623) has the molecular formula C19H17ClFNO and a molecular weight of 329.80 g/mol. Its IUPAC name is (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID797623
Molecular FormulaC19H17ClFNO
Molecular Weight329.80 g/mol
Exact Mass329.10
IUPAC Name(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc(Cl)c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H17ClFNO/c1-23-16-10-9-15(20)17-13-3-2-4-14(13)18(22-19(16)17)11-5-7-12(21)8-6-11/h2-3,5-10,13-14,18,22H,4H2,1H3/t13-,14+,18+/m0/s1
InChIKeyJQRBCYRXMJSMHL-PMUMKWKESA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.80
LogP ≤ 55.31
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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Related Compounds

(3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7393612
(3aR,4R,9bS)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899081
(4S)-9-chloro-6-methoxy-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21229929
9-chloro-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243839
9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136791
(4R)-9-chloro-4-(3-chlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 132790995
6,9-dimethoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236281
6,9-dimethoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244216
(3aR,4S,9bS)-4-(2-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40632962
9-chloro-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3787889
(3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131361
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123375

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 797623) is (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Cl)c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is JQRBCYRXMJSMHL-PMUMKWKESA-N. The full InChI is InChI=1S/C19H17ClFNO/c1-23-16-10-9-15(20)17-13-3-2-4-14(13)18(22-19(16)17)11-5-7-12(21)8-6-11/h2-3,5-10,13-14,18,22H,4H2,1H3/t13-,14+,18+/m0/s1.
What are the key properties of (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 329.80 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-9-chloro-4-(4-fluorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 797623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).