(6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene

C23H22FN5O — CID 156683436

About (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene

(6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene (PubChem CID 156683436) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene.

Molecular Properties

• Compound Name: (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene
• PubChem CID: 156683436
• Molecular Formula: C23H22FN5O
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.18
• IUPAC Name: (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene
• SMILES: [C-]#[N+]c1cnc2ccc3nc2c1N[C@@H](C)CCOc1ccc(F)cc1[C@H]1CCCN31
• InChI: InChI=1S/C23H22FN5O/c1-14-9-11-30-20-7-5-15(24)12-16(20)19-4-3-10-29(19)21-8-6-17-22(28-21)23(27-14)18(25-2)13-26-17/h5-8,12-14,19,27H,3-4,9-11H2,1H3/t14-,19+/m0/s1
• InChIKey: DSQDFTJNLWUFAX-IFXJQAMLSA-N
• XLogP: 5.24
• TPSA: 54.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene?

The IUPAC name of (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene (CID 156683436) is (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene.

What is the SMILES notation for (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene?

The canonical SMILES for (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene is [C-]#[N+]c1cnc2ccc3nc2c1N[C@@H](C)CCOc1ccc(F)cc1[C@H]1CCCN31.

What is the InChIKey of (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene?

The InChIKey is DSQDFTJNLWUFAX-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-14-9-11-30-20-7-5-15(24)12-16(20)19-4-3-10-29(19)21-8-6-17-22(28-21)23(27-14)18(25-2)13-26-17/h5-8,12-14,19,27H,3-4,9-11H2,1H3/t14-,19+/m0/s1.

What are the key properties of (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene?

(6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene has a molecular weight of 403.46 g/mol, XLogP of 5.24, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,16S)-9-fluoro-19-isocyano-16-methyl-13-oxa-2,17,21,25-tetrazapentacyclo[16.6.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,18(26),19,21,23-octaene is sourced from PubChem (CID 156683436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).