(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H22FN — CID 29144602

IUPAC(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C21H22FN/c1-13(2)16-5-3-8-19-17-6-4-7-18(17)20(23-21(16)19)14-9-11-15(22)12-10-14/h3-6,8-13,17-18,20,23H,7H2,1-2H3/t17-,18-,20-/m1/s1
InChIKeyNHXKVEZSMIDNDV-QWFCFKBJSA-N
MW307.41 g/mol
LogP5.78
Rot. Bonds2

About (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29144602) has the molecular formula C21H22FN and a molecular weight of 307.41 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID29144602
Molecular FormulaC21H22FN
Molecular Weight307.41 g/mol
Exact Mass307.17
IUPAC Name(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C21H22FN/c1-13(2)16-5-3-8-19-17-6-4-7-18(17)20(23-21(16)19)14-9-11-15(22)12-10-14/h3-6,8-13,17-18,20,23H,7H2,1-2H3/t17-,18-,20-/m1/s1
InChIKeyNHXKVEZSMIDNDV-QWFCFKBJSA-N
XLogP5.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.41
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

6-propan-2-yl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239129
4-(4-chlorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239425
4-[(3aS,4S,9bR)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 92651143
4-(3-methylphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242097
(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144432
(3aR,4S,9bR)-6-ethoxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144457
4-(3,4-dimethoxyphenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241940
(3aS,4S,9bR)-6-ethyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126181352
(3aR,4S,9bS)-4-(4-fluorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656077
(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11839259
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7329863
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29144602) is (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CC(C)c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NHXKVEZSMIDNDV-QWFCFKBJSA-N. The full InChI is InChI=1S/C21H22FN/c1-13(2)16-5-3-8-19-17-6-4-7-18(17)20(23-21(16)19)14-9-11-15(22)12-10-14/h3-6,8-13,17-18,20,23H,7H2,1-2H3/t17-,18-,20-/m1/s1.
What are the key properties of (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 307.41 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29144602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).