(3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19FN2O3 — CID 7108341

IUPAC(3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)N[C@@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H19FN2O3/c1-2-26-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)23(24)25/h3-4,6-11,15-16,19,22H,2,5H2,1H3/t15-,16-,19+/m1/s1
InChIKeySGPUZLGKSHUKSR-MDZRGWNJSA-N
MW354.38 g/mol
LogP4.96
Rot. Bonds4

About (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7108341) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7108341
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name(3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)N[C@@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H19FN2O3/c1-2-26-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)23(24)25/h3-4,6-11,15-16,19,22H,2,5H2,1H3/t15-,16-,19+/m1/s1
InChIKeySGPUZLGKSHUKSR-MDZRGWNJSA-N
XLogP4.96
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7108341) is (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cc2c(c([N+](=O)[O-])c1)N[C@@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is SGPUZLGKSHUKSR-MDZRGWNJSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-2-26-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)23(24)25/h3-4,6-11,15-16,19,22H,2,5H2,1H3/t15-,16-,19+/m1/s1.
What are the key properties of (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 354.38 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-8-ethoxy-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7108341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).