benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate

C26H31FN2O3 — CID 10216775

About benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate

benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate (PubChem CID 10216775) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate.

Molecular Properties

• Compound Name: benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate
• PubChem CID: 10216775
• Molecular Formula: C26H31FN2O3
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.23
• IUPAC Name: benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate
• SMILES: COc1cc2c3c(c1F)C1CCCCCC1CN3CCN(C(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C26H31FN2O3/c1-31-22-14-20-16-29(26(30)32-17-18-8-4-2-5-9-18)13-12-28-15-19-10-6-3-7-11-21(19)23(24(22)27)25(20)28/h2,4-5,8-9,14,19,21H,3,6-7,10-13,15-17H2,1H3
• InChIKey: BKQNNOQGUQQYMU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate?

The IUPAC name of benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate (CID 10216775) is benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate.

What is the SMILES notation for benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate?

The canonical SMILES for benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate is COc1cc2c3c(c1F)C1CCCCCC1CN3CCN(C(=O)OCc1ccccc1)C2.

What is the InChIKey of benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate?

The InChIKey is BKQNNOQGUQQYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-31-22-14-20-16-29(26(30)32-17-18-8-4-2-5-9-18)13-12-28-15-19-10-6-3-7-11-21(19)23(24(22)27)25(20)28/h2,4-5,8-9,14,19,21H,3,6-7,10-13,15-17H2,1H3.

What are the key properties of benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate?

benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate has a molecular weight of 438.54 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 18-fluoro-17-methoxy-10,13-diazatetracyclo[8.8.1.02,8.015,19]nonadeca-1(19),15,17-triene-13-carboxylate is sourced from PubChem (CID 10216775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).