(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H18BrClF3NO2 — CID 126166590

IUPAC(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)cc(Br)c1OC
InChIInChI=1S/C21H18BrClF3NO2/c1-28-16-9-10(8-14(22)20(16)29-2)18-12-5-3-4-11(12)17-13(21(24,25)26)6-7-15(23)19(17)27-18/h3-4,6-9,11-12,18,27H,5H2,1-2H3/t11-,12-,18+/m1/s1
InChIKeyUCNUHDNDKHBECT-FMTVUPSXSA-N
MW488.73 g/mol
LogP6.97
Rot. Bonds3

About (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126166590) has the molecular formula C21H18BrClF3NO2 and a molecular weight of 488.73 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126166590
Molecular FormulaC21H18BrClF3NO2
Molecular Weight488.73 g/mol
Exact Mass487.02
IUPAC Name(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)cc(Br)c1OC
InChIInChI=1S/C21H18BrClF3NO2/c1-28-16-9-10(8-14(22)20(16)29-2)18-12-5-3-4-11(12)17-13(21(24,25)26)6-7-15(23)19(17)27-18/h3-4,6-9,11-12,18,27H,5H2,1-2H3/t11-,12-,18+/m1/s1
InChIKeyUCNUHDNDKHBECT-FMTVUPSXSA-N
XLogP6.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.73
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126191866
(3aR,4R,9bR)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159318
(3aS,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126163577
(3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40736705
(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179995
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126165461
(3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 94842623
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 27136786
4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2980676
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159653
(3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174741
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160101

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126166590) is (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)cc(Br)c1OC.
What is the InChIKey of (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is UCNUHDNDKHBECT-FMTVUPSXSA-N. The full InChI is InChI=1S/C21H18BrClF3NO2/c1-28-16-9-10(8-14(22)20(16)29-2)18-12-5-3-4-11(12)17-13(21(24,25)26)6-7-15(23)19(17)27-18/h3-4,6-9,11-12,18,27H,5H2,1-2H3/t11-,12-,18+/m1/s1.
What are the key properties of (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 488.73 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126166590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).