7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one

C24H26FN3O — CID 123798988

IUPAC7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one
SMILESCCc1ccc(CCCCC(=O)C=Cc2cnc3cc(F)ccc3c2)nc1NC
InChIInChI=1S/C24H26FN3O/c1-3-18-10-12-21(28-24(18)26-2)6-4-5-7-22(29)13-8-17-14-19-9-11-20(25)15-23(19)27-16-17/h8-16H,3-7H2,1-2H3,(H,26,28)
InChIKeyHJYCXKHGRKWWHG-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.37
Rot. Bonds9

About 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one

7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one (PubChem CID 123798988) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one.

Molecular Properties

Compound Name7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one
PubChem CID123798988
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one
SMILESCCc1ccc(CCCCC(=O)C=Cc2cnc3cc(F)ccc3c2)nc1NC
InChIInChI=1S/C24H26FN3O/c1-3-18-10-12-21(28-24(18)26-2)6-4-5-7-22(29)13-8-17-14-19-9-11-20(25)15-23(19)27-16-17/h8-16H,3-7H2,1-2H3,(H,26,28)
InChIKeyHJYCXKHGRKWWHG-UHFFFAOYSA-N
XLogP5.37
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one?
The IUPAC name of 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one (CID 123798988) is 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one.
What is the SMILES notation for 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one?
The canonical SMILES for 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one is CCc1ccc(CCCCC(=O)C=Cc2cnc3cc(F)ccc3c2)nc1NC.
What is the InChIKey of 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one?
The InChIKey is HJYCXKHGRKWWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-3-18-10-12-21(28-24(18)26-2)6-4-5-7-22(29)13-8-17-14-19-9-11-20(25)15-23(19)27-16-17/h8-16H,3-7H2,1-2H3,(H,26,28).
What are the key properties of 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one?
7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one has a molecular weight of 391.49 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-ethyl-6-(methylamino)-2-pyridinyl]-1-(7-fluoroquinolin-3-yl)hept-1-en-3-one is sourced from PubChem (CID 123798988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).