N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide

C27H24F4IN3O2 — CID 154721967

IUPACN-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)c1c(F)c(F)c(F)c(F)c1I)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H24F4IN3O2/c1-3-13-12-35-9-7-14(13)10-19(35)26(16-6-8-33-18-5-4-15(37-2)11-17(16)18)34-27(36)20-21(28)22(29)23(30)24(31)25(20)32/h3-6,8,11,13-14,19,26H,1,7,9-10,12H2,2H3,(H,34,36)/t13?,14?,19?,26-/m0/s1
InChIKeyRHQGIQHEYSYTQT-WLEGDHCDSA-N
MW625.40 g/mol
LogP5.77
Rot. Bonds6

About N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide (PubChem CID 154721967) has the molecular formula C27H24F4IN3O2 and a molecular weight of 625.40 g/mol. Its IUPAC name is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide.

Molecular Properties

Compound NameN-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide
PubChem CID154721967
Molecular FormulaC27H24F4IN3O2
Molecular Weight625.40 g/mol
Exact Mass625.08
IUPAC NameN-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)c1c(F)c(F)c(F)c(F)c1I)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H24F4IN3O2/c1-3-13-12-35-9-7-14(13)10-19(35)26(16-6-8-33-18-5-4-15(37-2)11-17(16)18)34-27(36)20-21(28)22(29)23(30)24(31)25(20)32/h3-6,8,11,13-14,19,26H,1,7,9-10,12H2,2H3,(H,34,36)/t13?,14?,19?,26-/m0/s1
InChIKeyRHQGIQHEYSYTQT-WLEGDHCDSA-N
XLogP5.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.40
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide with MolForge

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Related Compounds

Viquidil
CID 65753
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(4-fluoro-3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24849200
(6-Methoxyquinolin-4-yl)(5-vinylquinuclidin-2-yl)methanone
CID 6768
N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide
CID 45488947
2-(3-methoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 1012146
N-(4-methoxyphenyl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 16432965
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
N-[(S)-(4-methoxyphenyl)-[3-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-7-carboxamide
CID 71144099
N-[(S)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-7-carboxamide
CID 89310581
N-[2-[[(2S)-4,4-Difluoro-2alpha-cyanopyrrolidine]-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
CID 89705275
Piperazin-1-yl(6-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinolin-2-yl)methanone
CID 118273680
(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one
CID 122600659

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide?
The IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide (CID 154721967) is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide.
What is the SMILES notation for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide?
The canonical SMILES for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide is C=CC1CN2CCC1CC2[C@@H](NC(=O)c1c(F)c(F)c(F)c(F)c1I)c1ccnc2ccc(OC)cc12.
What is the InChIKey of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide?
The InChIKey is RHQGIQHEYSYTQT-WLEGDHCDSA-N. The full InChI is InChI=1S/C27H24F4IN3O2/c1-3-13-12-35-9-7-14(13)10-19(35)26(16-6-8-33-18-5-4-15(37-2)11-17(16)18)34-27(36)20-21(28)22(29)23(30)24(31)25(20)32/h3-6,8,11,13-14,19,26H,1,7,9-10,12H2,2H3,(H,34,36)/t13?,14?,19?,26-/m0/s1.
What are the key properties of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide?
N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide has a molecular weight of 625.40 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-2,3,4,5-tetrafluoro-6-iodobenzamide is sourced from PubChem (CID 154721967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).