N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine

C25H33FN2O2 — CID 145294045

IUPACN-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine
SMILESCCNC1CCOc2ccc(F)cc21.c1ccc(C2CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C14H19NO.C11H14FNO/c1-4-9-15-13(5-1)12-6-10-16-14(11-12)7-2-3-8-14;1-2-13-10-5-6-14-11-4-3-8(12)7-9(10)11/h1,4-5,9,12H,2-3,6-8,10-11H2;3-4,7,10,13H,2,5-6H2,1H3
InChIKeyQKPPMWCYUUNDKS-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.55
Rot. Bonds3

About N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine

N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine (PubChem CID 145294045) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine.

Molecular Properties

Compound NameN-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine
PubChem CID145294045
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC NameN-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine
SMILESCCNC1CCOc2ccc(F)cc21.c1ccc(C2CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C14H19NO.C11H14FNO/c1-4-9-15-13(5-1)12-6-10-16-14(11-12)7-2-3-8-14;1-2-13-10-5-6-14-11-4-3-8(12)7-9(10)11/h1,4-5,9,12H,2-3,6-8,10-11H2;3-4,7,10,13H,2,5-6H2,1H3
InChIKeyQKPPMWCYUUNDKS-UHFFFAOYSA-N
XLogP5.55
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine?
The IUPAC name of N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine (CID 145294045) is N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine.
What is the SMILES notation for N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine?
The canonical SMILES for N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine is CCNC1CCOc2ccc(F)cc21.c1ccc(C2CCOC3(CCCC3)C2)nc1.
What is the InChIKey of N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine?
The InChIKey is QKPPMWCYUUNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C11H14FNO/c1-4-9-15-13(5-1)12-6-10-16-14(11-12)7-2-3-8-14;1-2-13-10-5-6-14-11-4-3-8(12)7-9(10)11/h1,4-5,9,12H,2-3,6-8,10-11H2;3-4,7,10,13H,2,5-6H2,1H3.
What are the key properties of N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine?
N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine has a molecular weight of 412.55 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-3,4-dihydro-2H-chromen-4-amine;2-(6-oxaspiro[4.5]decan-9-yl)pyridine is sourced from PubChem (CID 145294045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).