14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

C28H27FN2O3 — CID 19134210

About 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (PubChem CID 19134210) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

Molecular Properties

• Compound Name: 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• PubChem CID: 19134210
• Molecular Formula: C28H27FN2O3
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.20
• IUPAC Name: 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• SMILES: CCN(CC)CCCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2C1c1cccc(F)c1
• InChI: InChI=1S/C28H27FN2O3/c1-3-30(4-2)15-8-16-31-24(19-10-7-11-20(29)17-19)23-25(32)22-14-13-18-9-5-6-12-21(18)26(22)34-27(23)28(31)33/h5-7,9-14,17,24H,3-4,8,15-16H2,1-2H3
• InChIKey: BDBLDLPWTLRUNN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 53.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The IUPAC name of 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (CID 19134210) is 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

What is the SMILES notation for 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The canonical SMILES for 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is CCN(CC)CCCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2C1c1cccc(F)c1.

What is the InChIKey of 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The InChIKey is BDBLDLPWTLRUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-3-30(4-2)15-8-16-31-24(19-10-7-11-20(29)17-19)23-25(32)22-14-13-18-9-5-6-12-21(18)26(22)34-27(23)28(31)33/h5-7,9-14,17,24H,3-4,8,15-16H2,1-2H3.

What are the key properties of 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione has a molecular weight of 458.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(diethylamino)propyl]-13-(3-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is sourced from PubChem (CID 19134210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).