(1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene

C27H23F2N6O2P — CID 178024885

About (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene

(1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene (PubChem CID 178024885) has the molecular formula C27H23F2N6O2P and a molecular weight of 532.49 g/mol. Its IUPAC name is (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene.

Molecular Properties

• Compound Name: (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
• PubChem CID: 178024885
• Molecular Formula: C27H23F2N6O2P
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.16
• IUPAC Name: (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
• SMILES: Cc1nc2n(n1)[C@H]1C[C@@H](c3c(OC(F)F)cccc3-2)n2c1nc1ccc(-c3ccc(P(C)(C)=O)nc3)cc12
• InChI: InChI=1S/C27H23F2N6O2P/c1-14-31-25-17-5-4-6-22(37-27(28)29)24(17)20-12-21(35(25)33-14)26-32-18-9-7-15(11-19(18)34(20)26)16-8-10-23(30-13-16)38(2,3)36/h4-11,13,20-21,27H,12H2,1-3H3/t20-,21-/m0/s1
• InChIKey: OJEJLDZYEXRZNY-SFTDATJTSA-N
• XLogP: 5.41
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene?

The IUPAC name of (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene (CID 178024885) is (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene.

What is the SMILES notation for (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene?

The canonical SMILES for (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene is Cc1nc2n(n1)[C@H]1C[C@@H](c3c(OC(F)F)cccc3-2)n2c1nc1ccc(-c3ccc(P(C)(C)=O)nc3)cc12.

What is the InChIKey of (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene?

The InChIKey is OJEJLDZYEXRZNY-SFTDATJTSA-N. The full InChI is InChI=1S/C27H23F2N6O2P/c1-14-31-25-17-5-4-6-22(37-27(28)29)24(17)20-12-21(35(25)33-14)26-32-18-9-7-15(11-19(18)34(20)26)16-8-10-23(30-13-16)38(2,3)36/h4-11,13,20-21,27H,12H2,1-3H3/t20-,21-/m0/s1.

What are the key properties of (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene?

(1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene has a molecular weight of 532.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene is sourced from PubChem (CID 178024885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).