N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide

C21H25FN2O — CID 162488168

IUPACN-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide
SMILESC=C(C)CC(CC)(CC(=C)C)NC(=O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C21H25FN2O/c1-6-21(11-14(2)3,12-15(4)5)24-20(25)17-10-16-8-7-9-18(22)19(16)23-13-17/h7-10,13H,2,4,6,11-12H2,1,3,5H3,(H,24,25)
InChIKeyQPYROEMZYHQXIK-UHFFFAOYSA-N
MW340.44 g/mol
LogP5.18
Rot. Bonds7

About N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide

N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide (PubChem CID 162488168) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide
PubChem CID162488168
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC NameN-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide
SMILESC=C(C)CC(CC)(CC(=C)C)NC(=O)c1cnc2c(F)cccc2c1
InChIInChI=1S/C21H25FN2O/c1-6-21(11-14(2)3,12-15(4)5)24-20(25)17-10-16-8-7-9-18(22)19(16)23-13-17/h7-10,13H,2,4,6,11-12H2,1,3,5H3,(H,24,25)
InChIKeyQPYROEMZYHQXIK-UHFFFAOYSA-N
XLogP5.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide?
The IUPAC name of N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide (CID 162488168) is N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide.
What is the SMILES notation for N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide?
The canonical SMILES for N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide is C=C(C)CC(CC)(CC(=C)C)NC(=O)c1cnc2c(F)cccc2c1.
What is the InChIKey of N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide?
The InChIKey is QPYROEMZYHQXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-6-21(11-14(2)3,12-15(4)5)24-20(25)17-10-16-8-7-9-18(22)19(16)23-13-17/h7-10,13H,2,4,6,11-12H2,1,3,5H3,(H,24,25).
What are the key properties of N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide?
N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide has a molecular weight of 340.44 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-2,6-dimethylhepta-1,6-dien-4-yl)-8-fluoroquinoline-3-carboxamide is sourced from PubChem (CID 162488168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).