(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H19BrF3NO2 — CID 126160101

IUPAC(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3C=CC[C@H]32)cc(Br)c1OC
InChIInChI=1S/C21H19BrF3NO2/c1-27-18-9-11(8-16(22)20(18)28-2)19-14-5-3-4-13(14)15-10-12(21(23,24)25)6-7-17(15)26-19/h3-4,6-10,13-14,19,26H,5H2,1-2H3/t13-,14-,19+/m1/s1
InChIKeyNIGVNCDPNRLMJN-LPMFXHHGSA-N
MW454.29 g/mol
LogP6.31
Rot. Bonds3

About (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126160101) has the molecular formula C21H19BrF3NO2 and a molecular weight of 454.29 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126160101
Molecular FormulaC21H19BrF3NO2
Molecular Weight454.29 g/mol
Exact Mass453.06
IUPAC Name(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3C=CC[C@H]32)cc(Br)c1OC
InChIInChI=1S/C21H19BrF3NO2/c1-27-18-9-11(8-16(22)20(18)28-2)19-14-5-3-4-13(14)15-10-12(21(23,24)25)6-7-17(15)26-19/h3-4,6-10,13-14,19,26H,5H2,1-2H3/t13-,14-,19+/m1/s1
InChIKeyNIGVNCDPNRLMJN-LPMFXHHGSA-N
XLogP6.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.29
LogP ≤ 56.31
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'}

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Related Compounds

(3aS,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158005
(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126191107
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126175166
8-bromo-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236876
4-(4-fluorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4188513
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166590
4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2980676
(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
1-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 4028840
(3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173112
(3aS,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126191866

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126160101) is (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(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)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@@H]3C=CC[C@H]32)cc(Br)c1OC.
What is the InChIKey of (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NIGVNCDPNRLMJN-LPMFXHHGSA-N. The full InChI is InChI=1S/C21H19BrF3NO2/c1-27-18-9-11(8-16(22)20(18)28-2)19-14-5-3-4-13(14)15-10-12(21(23,24)25)6-7-17(15)26-19/h3-4,6-10,13-14,19,26H,5H2,1-2H3/t13-,14-,19+/m1/s1.
What are the key properties of (3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 454.29 g/mol, XLogP of 6.31, 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)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126160101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).