(3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14F2N2O2 — CID 126172540

IUPAC(3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C18H14F2N2O2/c19-11-8-15-13-2-1-3-14(13)17(21-18(15)16(20)9-11)10-4-6-12(7-5-10)22(23)24/h1-2,4-9,13-14,17,21H,3H2/t13-,14-,17-/m0/s1
InChIKeyCJFOSSLQUHSWDM-ZQIUZPCESA-N
MW328.32 g/mol
LogP4.70
Rot. Bonds2

About (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126172540) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126172540
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name(3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C18H14F2N2O2/c19-11-8-15-13-2-1-3-14(13)17(21-18(15)16(20)9-11)10-4-6-12(7-5-10)22(23)24/h1-2,4-9,13-14,17,21H,3H2/t13-,14-,17-/m0/s1
InChIKeyCJFOSSLQUHSWDM-ZQIUZPCESA-N
XLogP4.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.70
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4S,9bR)-8-fluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1354975
(3aS,4R,9bR)-6,8-difluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 66552841
(3aS,4R,9bR)-4-(4-fluorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7442153
(3aS,4R,9bR)-4-(4-ethylphenyl)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126165928
(3aR,4S,9bS)-4-(4-fluorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11894555
(3aR,4S,9bS)-8-chloro-4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900109
(3aS,4S,9bS)-6,8-difluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896350
(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
(3aR,4R,9bR)-6-bromo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832361
(3aS,4R,9bR)-8-chloro-4-(4-fluorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40596876
6-fluoro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136810

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126172540) is (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is CJFOSSLQUHSWDM-ZQIUZPCESA-N. The full InChI is InChI=1S/C18H14F2N2O2/c19-11-8-15-13-2-1-3-14(13)17(21-18(15)16(20)9-11)10-4-6-12(7-5-10)22(23)24/h1-2,4-9,13-14,17,21H,3H2/t13-,14-,17-/m0/s1.
What are the key properties of (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 328.32 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-6,8-difluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126172540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).