N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide

C26H22ClFN5P — CID 178024809

IUPACN'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide
SMILESCP(C)c1ccc(-c2ccc3nc4n(c3c2)C2CC4N=C(/N=C/N)c3cccc(Cl)c32)cc1F
InChIInChI=1S/C26H22ClFN5P/c1-34(2)23-9-7-14(10-18(23)28)15-6-8-19-21(11-15)33-22-12-20(26(33)32-19)31-25(30-13-29)16-4-3-5-17(27)24(16)22/h3-11,13,20,22H,12H2,1-2H3,(H2,29,30,31)
InChIKeyUZSQWSITDNWSFI-UHFFFAOYSA-N
MW489.92 g/mol
LogP5.64
Rot. Bonds2

About N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide

N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide (PubChem CID 178024809) has the molecular formula C26H22ClFN5P and a molecular weight of 489.92 g/mol. Its IUPAC name is N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide.

Molecular Properties

Compound NameN'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide
PubChem CID178024809
Molecular FormulaC26H22ClFN5P
Molecular Weight489.92 g/mol
Exact Mass489.13
IUPAC NameN'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide
SMILESCP(C)c1ccc(-c2ccc3nc4n(c3c2)C2CC4N=C(/N=C/N)c3cccc(Cl)c32)cc1F
InChIInChI=1S/C26H22ClFN5P/c1-34(2)23-9-7-14(10-18(23)28)15-6-8-19-21(11-15)33-22-12-20(26(33)32-19)31-25(30-13-29)16-4-3-5-17(27)24(16)22/h3-11,13,20,22H,12H2,1-2H3,(H2,29,30,31)
InChIKeyUZSQWSITDNWSFI-UHFFFAOYSA-N
XLogP5.64
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.92
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide with MolForge

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Related Compounds

(1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 177367107
(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
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
[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
N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide
CID 178024787
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-(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
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
(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
(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
CID 171643848
CID 171643848
5-chloro-18-(1-fluorocyclopropyl)-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 178039322

Frequently Asked Questions

What is the IUPAC name of N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide?
The IUPAC name of N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide (CID 178024809) is N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide.
What is the SMILES notation for N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide?
The canonical SMILES for N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide is CP(C)c1ccc(-c2ccc3nc4n(c3c2)C2CC4N=C(/N=C/N)c3cccc(Cl)c32)cc1F.
What is the InChIKey of N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide?
The InChIKey is UZSQWSITDNWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN5P/c1-34(2)23-9-7-14(10-18(23)28)15-6-8-19-21(11-15)33-22-12-20(26(33)32-19)31-25(30-13-29)16-4-3-5-17(27)24(16)22/h3-11,13,20,22H,12H2,1-2H3,(H2,29,30,31).
What are the key properties of N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide?
N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide has a molecular weight of 489.92 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-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]methanimidamide is sourced from PubChem (CID 178024809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).