5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one

C24H24F2N2O — CID 15646163

About 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one

5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one (PubChem CID 15646163) has the molecular formula C24H24F2N2O and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one.

Molecular Properties

• Compound Name: 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one
• PubChem CID: 15646163
• Molecular Formula: C24H24F2N2O
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.19
• IUPAC Name: 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one
• SMILES: O=C(CCCCN1[C@@H]2CC[C@H]1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
• InChI: InChI=1S/C24H24F2N2O/c25-16-6-4-15(5-7-16)23(29)3-1-2-12-28-18-9-11-22(28)24-19-13-17(26)8-10-20(19)27-21(24)14-18/h4-8,10,13,18,22,27H,1-3,9,11-12,14H2/t18-,22+/m1/s1
• InChIKey: VFPYMAAKRGRXBH-GCJKJVERSA-N
• XLogP: 5.56
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one?

The IUPAC name of 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one (CID 15646163) is 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one.

What is the SMILES notation for 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one?

The canonical SMILES for 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one is O=C(CCCCN1[C@@H]2CC[C@H]1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1.

What is the InChIKey of 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one?

The InChIKey is VFPYMAAKRGRXBH-GCJKJVERSA-N. The full InChI is InChI=1S/C24H24F2N2O/c25-16-6-4-15(5-7-16)23(29)3-1-2-12-28-18-9-11-22(28)24-19-13-17(26)8-10-20(19)27-21(24)14-18/h4-8,10,13,18,22,27H,1-3,9,11-12,14H2/t18-,22+/m1/s1.

What are the key properties of 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one?

5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one has a molecular weight of 394.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one is sourced from PubChem (CID 15646163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).