6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline

C18H19FN2O — CID 134284395

IUPAC6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline
SMILESO=C=NCCC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C18H19FN2O/c19-15-5-6-18-17(11-15)16(8-10-21-18)14-3-1-13(2-4-14)7-9-20-12-22/h5-6,8,10-11,13-14H,1-4,7,9H2
InChIKeyAQGHXKHEJGDLLG-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.37
Rot. Bonds4

About 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline

6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline (PubChem CID 134284395) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline.

Molecular Properties

Compound Name6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline
PubChem CID134284395
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline
SMILESO=C=NCCC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C18H19FN2O/c19-15-5-6-18-17(11-15)16(8-10-21-18)14-3-1-13(2-4-14)7-9-20-12-22/h5-6,8,10-11,13-14H,1-4,7,9H2
InChIKeyAQGHXKHEJGDLLG-UHFFFAOYSA-N
XLogP4.37
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
ethane;[4-(6-fluoroquinolin-4-yl)cyclohexyl]methanamine
CID 142561485
N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide
CID 142279689
(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-amine
CID 168891034
(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-amine;hydrochloride
CID 168891038
1-tert-butyl-2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]hydrazine
CID 175080471
tert-butyl-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethylideneamino]-oxidosulfanium
CID 174048964
4-[4-(2-tert-butylcyclopropyl)cyclohexyl]-6-fluoroquinoline
CID 175384912
2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-1,3-oxazole
CID 134305867
4-fluoro-N-[1-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]cyclopropyl]benzamide
CID 154646245
1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]cyclopropane-1-carboxylic acid
CID 138577002
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetic acid
CID 138687677

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline?
The IUPAC name of 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline (CID 134284395) is 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline.
What is the SMILES notation for 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline?
The canonical SMILES for 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline is O=C=NCCC1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline?
The InChIKey is AQGHXKHEJGDLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c19-15-5-6-18-17(11-15)16(8-10-21-18)14-3-1-13(2-4-14)7-9-20-12-22/h5-6,8,10-11,13-14H,1-4,7,9H2.
What are the key properties of 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline?
6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline has a molecular weight of 298.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-(2-isocyanatoethyl)cyclohexyl]quinoline is sourced from PubChem (CID 134284395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).