(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

C28H22F3N4O2P — CID 178024869

IUPAC(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
SMILESCP(C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@H]2C[C@@H]4n3ccnc3-c3cccc(OC(F)F)c32)cc1F
InChIInChI=1S/C28H22F3N4O2P/c1-38(2,36)24-9-7-15(12-18(24)29)16-6-8-19-20(13-16)35-21-14-22(27(35)33-19)34-11-10-32-26(34)17-4-3-5-23(25(17)21)37-28(30)31/h3-13,21-22,28H,14H2,1-2H3/t21-,22-/m0/s1
InChIKeyYRPWZWYUVAVTBC-VXKWHMMOSA-N
MW534.48 g/mol
LogP6.45
Rot. Bonds4

About (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

(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 (PubChem CID 178024869) has the molecular formula C28H22F3N4O2P and a molecular weight of 534.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178024869
Molecular FormulaC28H22F3N4O2P
Molecular Weight534.48 g/mol
Exact Mass534.14
IUPAC Name(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
SMILESCP(C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@H]2C[C@@H]4n3ccnc3-c3cccc(OC(F)F)c32)cc1F
InChIInChI=1S/C28H22F3N4O2P/c1-38(2,36)24-9-7-15(12-18(24)29)16-6-8-19-20(13-16)35-21-14-22(27(35)33-19)34-11-10-32-26(34)17-4-3-5-23(25(17)21)37-28(30)31/h3-13,21-22,28H,14H2,1-2H3/t21-,22-/m0/s1
InChIKeyYRPWZWYUVAVTBC-VXKWHMMOSA-N
XLogP6.45
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[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
(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-(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
(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
(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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 171643536
(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
(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
(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
N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide
CID 178024808
(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
CID 171643848
CID 171643848

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CP(C)(=O)c1ccc(-c2ccc3nc4n(c3c2)[C@H]2C[C@@H]4n3ccnc3-c3cccc(OC(F)F)c32)cc1F.
What is the InChIKey of (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?
The InChIKey is YRPWZWYUVAVTBC-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H22F3N4O2P/c1-38(2,36)24-9-7-15(12-18(24)29)16-6-8-19-20(13-16)35-21-14-22(27(35)33-19)34-11-10-32-26(34)17-4-3-5-23(25(17)21)37-28(30)31/h3-13,21-22,28H,14H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.48 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178024869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).