(12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene

C24H21NO — CID 53244138

About (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene

(12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene (PubChem CID 53244138) has the molecular formula C24H21NO and a molecular weight of 339.44 g/mol. Its IUPAC name is (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene.

Molecular Properties

• Compound Name: (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene
• PubChem CID: 53244138
• Molecular Formula: C24H21NO
• Molecular Weight: 339.44 g/mol
• Exact Mass: 339.16
• IUPAC Name: (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene
• SMILES: CC#C[C@H]1CC[C@H]2Oc3ccc4ccccc4c3[C@H](c3ccccc3)N12
• InChI: InChI=1S/C24H21NO/c1-2-8-19-14-16-22-25(19)24(18-10-4-3-5-11-18)23-20-12-7-6-9-17(20)13-15-21(23)26-22/h3-7,9-13,15,19,22,24H,14,16H2,1H3/t19-,22+,24-/m0/s1
• InChIKey: LKLFGQQEQRPNHV-KWOQKUFVSA-N
• XLogP: 5.14
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.44
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene?

The IUPAC name of (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene (CID 53244138) is (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene.

What is the SMILES notation for (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene?

The canonical SMILES for (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene is CC#C[C@H]1CC[C@H]2Oc3ccc4ccccc4c3[C@H](c3ccccc3)N12.

What is the InChIKey of (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene?

The InChIKey is LKLFGQQEQRPNHV-KWOQKUFVSA-N. The full InChI is InChI=1S/C24H21NO/c1-2-8-19-14-16-22-25(19)24(18-10-4-3-5-11-18)23-20-12-7-6-9-17(20)13-15-21(23)26-22/h3-7,9-13,15,19,22,24H,14,16H2,1H3/t19-,22+,24-/m0/s1.

What are the key properties of (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene?

(12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene has a molecular weight of 339.44 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 53244138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).