(1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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

C26H20F2N5OP — CID 178024797

IUPAC(1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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
SMILESCP(C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@H]2C[C@@H]4n3ncnc3-c3cccc(F)c32)c(F)c1
InChIInChI=1S/C26H20F2N5OP/c1-35(2,34)15-7-8-16(19(28)11-15)14-6-9-20-21(10-14)32-22-12-23(26(32)31-20)33-25(29-13-30-33)17-4-3-5-18(27)24(17)22/h3-11,13,22-23H,12H2,1-2H3/t22-,23-/m0/s1
InChIKeyCBGCODDQYORRTE-GOTSBHOMSA-N
MW487.45 g/mol
LogP5.38
Rot. Bonds2

About (1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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 178024797) has the molecular formula C26H20F2N5OP and a molecular weight of 487.45 g/mol. Its IUPAC name is (1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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 CID178024797
Molecular FormulaC26H20F2N5OP
Molecular Weight487.45 g/mol
Exact Mass487.14
IUPAC Name(1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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
SMILESCP(C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@H]2C[C@@H]4n3ncnc3-c3cccc(F)c32)c(F)c1
InChIInChI=1S/C26H20F2N5OP/c1-35(2,34)15-7-8-16(19(28)11-15)14-6-9-20-21(10-14)32-22-12-23(26(32)31-20)33-25(29-13-30-33)17-4-3-5-18(27)24(17)22/h3-11,13,22-23H,12H2,1-2H3/t22-,23-/m0/s1
InChIKeyCBGCODDQYORRTE-GOTSBHOMSA-N
XLogP5.38
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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 with MolForge

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Related Compounds

(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
(13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-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 178024903
(1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367131
(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
5-(3-amino-4-dimethylphosphanylphenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367103
(1S,13S)-11-(difluoromethoxy)-17-(4-dimethylphosphoryl-3-fluorophenyl)-2,5,14,21-tetrazahexacyclo[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 178024869
18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367133
(1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367065
(1R,11R)-18-(difluoromethoxy)-5-(4-dimethylphosphoryl-3,5-difluorophenyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643837
(1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643617
(1R,11R)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643539
[4-[11-(difluoromethoxy)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-2-fluorophenyl]-dimethylphosphane
CID 178024817

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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 178024797) is (1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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 CP(C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@H]2C[C@@H]4n3ncnc3-c3cccc(F)c32)c(F)c1.
What is the InChIKey of (1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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 CBGCODDQYORRTE-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H20F2N5OP/c1-35(2,34)15-7-8-16(19(28)11-15)14-6-9-20-21(10-14)32-22-12-23(26(32)31-20)33-25(29-13-30-33)17-4-3-5-18(27)24(17)22/h3-11,13,22-23H,12H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-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 487.45 g/mol, XLogP of 5.38, 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-2-fluorophenyl)-11-fluoro-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 178024797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).