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

C19H14BrFNO2- — CID 11897166

IUPAC4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESO=C([O-])c1ccc([C@H]2Nc3c(F)cc(Br)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C19H15BrFNO2/c20-12-8-15-13-2-1-3-14(13)17(22-18(15)16(21)9-12)10-4-6-11(7-5-10)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/p-1/t13-,14+,17+/m0/s1
InChIKeyYMCHKRRBEQYBKU-JJRVBVJISA-M
MW387.23 g/mol
LogP3.78
Rot. Bonds2

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

4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 11897166) has the molecular formula C19H14BrFNO2- and a molecular weight of 387.23 g/mol. Its IUPAC name is 4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Name4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID11897166
Molecular FormulaC19H14BrFNO2-
Molecular Weight387.23 g/mol
Exact Mass386.02
IUPAC Name4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESO=C([O-])c1ccc([C@H]2Nc3c(F)cc(Br)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C19H15BrFNO2/c20-12-8-15-13-2-1-3-14(13)17(22-18(15)16(21)9-12)10-4-6-11(7-5-10)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/p-1/t13-,14+,17+/m0/s1
InChIKeyYMCHKRRBEQYBKU-JJRVBVJISA-M
XLogP3.78
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.78
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

methyl 4-(8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 3661097
methyl 4-[(3aR,4R,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11897081
(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173839
4-[(3aS,4S,9bS)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6924561
(3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11899839
(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11863471
2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 11897182
8-bromo-6-fluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2947491
(3aR,4S,9bS)-8-bromo-6-fluoro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6547242
(3aS,4R,9bS)-8-bromo-6-fluoro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126170772
4-[(3aS,4S,9bR)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111484
(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 21230769

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of 4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 11897166) is 4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for 4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for 4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is O=C([O-])c1ccc([C@H]2Nc3c(F)cc(Br)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of 4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is YMCHKRRBEQYBKU-JJRVBVJISA-M. The full InChI is InChI=1S/C19H15BrFNO2/c20-12-8-15-13-2-1-3-14(13)17(22-18(15)16(21)9-12)10-4-6-11(7-5-10)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/p-1/t13-,14+,17+/m0/s1.
What are the key properties of 4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 387.23 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 11897166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).