(24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene

C30H25BFNO — CID 168795785

About (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene

(24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene (PubChem CID 168795785) has the molecular formula C30H25BFNO and a molecular weight of 445.35 g/mol. Its IUPAC name is (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene.

Molecular Properties

• Compound Name: (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene
• PubChem CID: 168795785
• Molecular Formula: C30H25BFNO
• Molecular Weight: 445.35 g/mol
• Exact Mass: 445.20
• IUPAC Name: (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene
• SMILES: CC12CC(F)CC[C@@]1(C)c1cccc3c1N2c1cccc2c1B3c1ccc3ccccc3c1O2
• InChI: InChI=1S/C30H25BFNO/c1-29-16-15-19(32)17-30(29,2)33-24-11-6-12-25-26(24)31(22-10-5-9-21(29)27(22)33)23-14-13-18-7-3-4-8-20(18)28(23)34-25/h3-14,19H,15-17H2,1-2H3/t19?,29-,30?/m0/s1
• InChIKey: ZYMIXNLOAFGELH-SUGUCHNDSA-N
• XLogP: 5.47
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.35
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene?

The IUPAC name of (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene (CID 168795785) is (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene.

What is the SMILES notation for (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene?

The canonical SMILES for (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene is CC12CC(F)CC[C@@]1(C)c1cccc3c1N2c1cccc2c1B3c1ccc3ccccc3c1O2.

What is the InChIKey of (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene?

The InChIKey is ZYMIXNLOAFGELH-SUGUCHNDSA-N. The full InChI is InChI=1S/C30H25BFNO/c1-29-16-15-19(32)17-30(29,2)33-24-11-6-12-25-26(24)31(22-10-5-9-21(29)27(22)33)23-14-13-18-7-3-4-8-20(18)28(23)34-25/h3-14,19H,15-17H2,1-2H3/t19?,29-,30?/m0/s1.

What are the key properties of (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene?

(24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene has a molecular weight of 445.35 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene is sourced from PubChem (CID 168795785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).