1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine

C30H26F2N2 — CID 66552948

About 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine

1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine (PubChem CID 66552948) has the molecular formula C30H26F2N2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine.

Molecular Properties

• Compound Name: 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine
• PubChem CID: 66552948
• Molecular Formula: C30H26F2N2
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.21
• IUPAC Name: 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine
• SMILES: Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(CNCc3ccc4ccccc4c3)cc1)N2
• InChI: InChI=1S/C30H26F2N2/c31-24-15-27-25-6-3-7-26(25)29(34-30(27)28(32)16-24)22-12-8-19(9-13-22)17-33-18-20-10-11-21-4-1-2-5-23(21)14-20/h1-6,8-16,25-26,29,33-34H,7,17-18H2/t25-,26+,29+/m1/s1
• InChIKey: UHNBNBYXJTYWQP-ALTZYDRJSA-N
• XLogP: 7.23
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine?

The IUPAC name of 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine (CID 66552948) is 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine.

What is the SMILES notation for 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine?

The canonical SMILES for 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine is Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(CNCc3ccc4ccccc4c3)cc1)N2.

What is the InChIKey of 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine?

The InChIKey is UHNBNBYXJTYWQP-ALTZYDRJSA-N. The full InChI is InChI=1S/C30H26F2N2/c31-24-15-27-25-6-3-7-26(25)29(34-30(27)28(32)16-24)22-12-8-19(9-13-22)17-33-18-20-10-11-21-4-1-2-5-23(21)14-20/h1-6,8-16,25-26,29,33-34H,7,17-18H2/t25-,26+,29+/m1/s1.

What are the key properties of 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine?

1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine has a molecular weight of 452.55 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine is sourced from PubChem (CID 66552948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).