(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

C27H21BrCl2F3NO2 — CID 126163577

IUPAC(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
SMILESCOc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C27H21BrCl2F3NO2/c1-35-22-12-15(11-19(28)26(22)36-13-14-5-2-3-8-20(14)29)24-17-7-4-6-16(17)23-18(27(31,32)33)9-10-21(30)25(23)34-24/h2-6,8-12,16-17,24,34H,7,13H2,1H3/t16-,17-,24-/m0/s1
InChIKeyIFHGLSCCTMRJAZ-UAVUOLJFSA-N
MW599.27 g/mol
LogP9.19
Rot. Bonds5

About (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

(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 (PubChem CID 126163577) has the molecular formula C27H21BrCl2F3NO2 and a molecular weight of 599.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126163577
Molecular FormulaC27H21BrCl2F3NO2
Molecular Weight599.27 g/mol
Exact Mass597.01
IUPAC Name(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
SMILESCOc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C27H21BrCl2F3NO2/c1-35-22-12-15(11-19(28)26(22)36-13-14-5-2-3-8-20(14)29)24-17-7-4-6-16(17)23-18(27(31,32)33)9-10-21(30)25(23)34-24/h2-6,8-12,16-17,24,34H,7,13H2,1H3/t16-,17-,24-/m0/s1
InChIKeyIFHGLSCCTMRJAZ-UAVUOLJFSA-N
XLogP9.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.27
LogP ≤ 59.19
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

(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
(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
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166590
(3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160307
(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193666
(3aS,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160321
(3aR,4R,9bS)-8-bromo-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157596
(3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157603
(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126172553
(3aR,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126166698
(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126166695
(3aS,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173775

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is IFHGLSCCTMRJAZ-UAVUOLJFSA-N. The full InChI is InChI=1S/C27H21BrCl2F3NO2/c1-35-22-12-15(11-19(28)26(22)36-13-14-5-2-3-8-20(14)29)24-17-7-4-6-16(17)23-18(27(31,32)33)9-10-21(30)25(23)34-24/h2-6,8-12,16-17,24,34H,7,13H2,1H3/t16-,17-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.27 g/mol, XLogP of 9.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126163577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).