N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline

C27H31ClFN3 — CID 156860381

IUPACN-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline
SMILESC=CC1C(c2cccc(Cl)c2/C(F)=C/Nc2ccc(C(=C)NC)cc2)CNC12CCCC2
InChIInChI=1S/C27H31ClFN3/c1-4-23-22(16-32-27(23)14-5-6-15-27)21-8-7-9-24(28)26(21)25(29)17-31-20-12-10-19(11-13-20)18(2)30-3/h4,7-13,17,22-23,30-32H,1-2,5-6,14-16H2,3H3/b25-17-
InChIKeyYVTNPYZHTQWJRF-UQQQWYQISA-N
MW452.02 g/mol
LogP6.71
Rot. Bonds7

About N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline

N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline (PubChem CID 156860381) has the molecular formula C27H31ClFN3 and a molecular weight of 452.02 g/mol. Its IUPAC name is N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline.

Molecular Properties

Compound NameN-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline
PubChem CID156860381
Molecular FormulaC27H31ClFN3
Molecular Weight452.02 g/mol
Exact Mass451.22
IUPAC NameN-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline
SMILESC=CC1C(c2cccc(Cl)c2/C(F)=C/Nc2ccc(C(=C)NC)cc2)CNC12CCCC2
InChIInChI=1S/C27H31ClFN3/c1-4-23-22(16-32-27(23)14-5-6-15-27)21-8-7-9-24(28)26(21)25(29)17-31-20-12-10-19(11-13-20)18(2)30-3/h4,7-13,17,22-23,30-32H,1-2,5-6,14-16H2,3H3/b25-17-
InChIKeyYVTNPYZHTQWJRF-UQQQWYQISA-N
XLogP6.71
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-2-N-methyl-1-azaspiro[4.5]decane-2,4-dicarboxamide
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4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline?
The IUPAC name of N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline (CID 156860381) is N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline.
What is the SMILES notation for N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline?
The canonical SMILES for N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline is C=CC1C(c2cccc(Cl)c2/C(F)=C/Nc2ccc(C(=C)NC)cc2)CNC12CCCC2.
What is the InChIKey of N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline?
The InChIKey is YVTNPYZHTQWJRF-UQQQWYQISA-N. The full InChI is InChI=1S/C27H31ClFN3/c1-4-23-22(16-32-27(23)14-5-6-15-27)21-8-7-9-24(28)26(21)25(29)17-31-20-12-10-19(11-13-20)18(2)30-3/h4,7-13,17,22-23,30-32H,1-2,5-6,14-16H2,3H3/b25-17-.
What are the key properties of N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline?
N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline has a molecular weight of 452.02 g/mol, XLogP of 6.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline is sourced from PubChem (CID 156860381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).