(1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene

C29H23FN5OP — CID 178024807

About (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene

(1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene (PubChem CID 178024807) has the molecular formula C29H23FN5OP and a molecular weight of 507.51 g/mol. Its IUPAC name is (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene.

Molecular Properties

• Compound Name: (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene
• PubChem CID: 178024807
• Molecular Formula: C29H23FN5OP
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.16
• IUPAC Name: (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene
• SMILES: CC#Cc1cccc2c1[C@@H]1C[C@@H](c3nc4ccc(-c5ccc(P(C)(C)=O)c(F)c5)cc4n31)n1ncnc1-2
• InChI: InChI=1S/C29H23FN5OP/c1-4-6-17-7-5-8-20-27(17)24-15-25(35-28(20)31-16-32-35)29-33-22-11-9-19(14-23(22)34(24)29)18-10-12-26(21(30)13-18)37(2,3)36/h5,7-14,16,24-25H,15H2,1-3H3/t24-,25-/m0/s1
• InChIKey: WJDNDNYOCBGLCE-DQEYMECFSA-N
• XLogP: 5.62
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene?

The IUPAC name of (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene (CID 178024807) is (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene.

What is the SMILES notation for (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene?

The canonical SMILES for (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene is CC#Cc1cccc2c1[C@@H]1C[C@@H](c3nc4ccc(-c5ccc(P(C)(C)=O)c(F)c5)cc4n31)n1ncnc1-2.

What is the InChIKey of (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene?

The InChIKey is WJDNDNYOCBGLCE-DQEYMECFSA-N. The full InChI is InChI=1S/C29H23FN5OP/c1-4-6-17-7-5-8-20-27(17)24-15-25(35-28(20)31-16-32-35)29-33-22-11-9-19(14-23(22)34(24)29)18-10-12-26(21(30)13-18)37(2,3)36/h5,7-14,16,24-25H,15H2,1-3H3/t24-,25-/m0/s1.

What are the key properties of (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene?

(1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene has a molecular weight of 507.51 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene is sourced from PubChem (CID 178024807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).