2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile

C20H16BrFN2O — CID 11897182

About 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile

2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile (PubChem CID 11897182) has the molecular formula C20H16BrFN2O and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
• PubChem CID: 11897182
• Molecular Formula: C20H16BrFN2O
• Molecular Weight: 399.26 g/mol
• Exact Mass: 398.04
• IUPAC Name: 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
• SMILES: N#CCOc1ccc([C@H]2Nc3c(F)cc(Br)cc3[C@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C20H16BrFN2O/c21-13-10-17-15-2-1-3-16(15)19(24-20(17)18(22)11-13)12-4-6-14(7-5-12)25-9-8-23/h1-2,4-7,10-11,15-16,19,24H,3,9H2/t15-,16+,19+/m0/s1
• InChIKey: YUZWDWMLNKUICX-FRQCXROJSA-N
• XLogP: 5.32
• TPSA: 45.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.26
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?

The IUPAC name of 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile (CID 11897182) is 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?

The canonical SMILES for 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile is N#CCOc1ccc([C@H]2Nc3c(F)cc(Br)cc3[C@H]3C=CC[C@H]32)cc1.

What is the InChIKey of 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?

The InChIKey is YUZWDWMLNKUICX-FRQCXROJSA-N. The full InChI is InChI=1S/C20H16BrFN2O/c21-13-10-17-15-2-1-3-16(15)19(24-20(17)18(22)11-13)12-4-6-14(7-5-12)25-9-8-23/h1-2,4-7,10-11,15-16,19,24H,3,9H2/t15-,16+,19+/m0/s1.

What are the key properties of 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?

2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile has a molecular weight of 399.26 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile is sourced from PubChem (CID 11897182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).