(14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C30H36FN3O3 — CID 58645873

About (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 58645873) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

• Compound Name: (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
• PubChem CID: 58645873
• Molecular Formula: C30H36FN3O3
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.27
• IUPAC Name: (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
• SMILES: COc1ccc2c3c1OC1C[C@@H](O)C=CC31CCN(CCCN1CC3CC1CN3c1ccc(F)cc1)C2
• InChI: InChI=1S/C30H36FN3O3/c1-36-26-8-3-20-17-32(14-11-30-10-9-25(35)16-27(30)37-29(26)28(20)30)12-2-13-33-18-24-15-23(33)19-34(24)22-6-4-21(31)5-7-22/h3-10,23-25,27,35H,2,11-19H2,1H3/t23?,24?,25-,27?,30?/m0/s1
• InChIKey: SMEJRMPIYROTBO-UVZVOWGESA-N
• XLogP: 3.71
• TPSA: 48.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The IUPAC name of (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 58645873) is (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

What is the SMILES notation for (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The canonical SMILES for (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1OC1C[C@@H](O)C=CC31CCN(CCCN1CC3CC1CN3c1ccc(F)cc1)C2.

What is the InChIKey of (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The InChIKey is SMEJRMPIYROTBO-UVZVOWGESA-N. The full InChI is InChI=1S/C30H36FN3O3/c1-36-26-8-3-20-17-32(14-11-30-10-9-25(35)16-27(30)37-29(26)28(20)30)12-2-13-33-18-24-15-23(33)19-34(24)22-6-4-21(31)5-7-22/h3-10,23-25,27,35H,2,11-19H2,1H3/t23?,24?,25-,27?,30?/m0/s1.

What are the key properties of (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

(14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 505.63 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-4-[3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 58645873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).