N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine

C21H24FN3 — CID 135899949

IUPACN-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine
SMILESFc1cccc(C/N=C2\Nc3ccccc3NC23CCCCCC3)c1
InChIInChI=1S/C21H24FN3/c22-17-9-7-8-16(14-17)15-23-20-21(12-5-1-2-6-13-21)25-19-11-4-3-10-18(19)24-20/h3-4,7-11,14,25H,1-2,5-6,12-13,15H2,(H,23,24)
InChIKeyCNQNHXXKVYPMRO-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.35
Rot. Bonds2

About N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine

N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine (PubChem CID 135899949) has the molecular formula C21H24FN3 and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine
PubChem CID135899949
Molecular FormulaC21H24FN3
Molecular Weight337.44 g/mol
Exact Mass337.20
IUPAC NameN-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine
SMILESFc1cccc(C/N=C2\Nc3ccccc3NC23CCCCCC3)c1
InChIInChI=1S/C21H24FN3/c22-17-9-7-8-16(14-17)15-23-20-21(12-5-1-2-6-13-21)25-19-11-4-3-10-18(19)24-20/h3-4,7-11,14,25H,1-2,5-6,12-13,15H2,(H,23,24)
InChIKeyCNQNHXXKVYPMRO-UHFFFAOYSA-N
XLogP5.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine?
The IUPAC name of N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine (CID 135899949) is N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine is Fc1cccc(C/N=C2\Nc3ccccc3NC23CCCCCC3)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine?
The InChIKey is CNQNHXXKVYPMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3/c22-17-9-7-8-16(14-17)15-23-20-21(12-5-1-2-6-13-21)25-19-11-4-3-10-18(19)24-20/h3-4,7-11,14,25H,1-2,5-6,12-13,15H2,(H,23,24).
What are the key properties of N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine?
N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine has a molecular weight of 337.44 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine is sourced from PubChem (CID 135899949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).