3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine

C21H25FN2 — CID 155016751

IUPAC3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine
SMILESC=C(CC1CC2CC(c3ccnc4ccc(F)cc34)CC2C1)NC
InChIInChI=1S/C21H25FN2/c1-13(23-2)7-14-8-15-10-17(11-16(15)9-14)19-5-6-24-21-4-3-18(22)12-20(19)21/h3-6,12,14-17,23H,1,7-11H2,2H3
InChIKeyZOZGHWQYNIBPBW-UHFFFAOYSA-N
MW324.44 g/mol
LogP5.02
Rot. Bonds4

About 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine

3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine (PubChem CID 155016751) has the molecular formula C21H25FN2 and a molecular weight of 324.44 g/mol. Its IUPAC name is 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine.

Molecular Properties

Compound Name3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine
PubChem CID155016751
Molecular FormulaC21H25FN2
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine
SMILESC=C(CC1CC2CC(c3ccnc4ccc(F)cc34)CC2C1)NC
InChIInChI=1S/C21H25FN2/c1-13(23-2)7-14-8-15-10-17(11-16(15)9-14)19-5-6-24-21-4-3-18(22)12-20(19)21/h3-6,12,14-17,23H,1,7-11H2,2H3
InChIKeyZOZGHWQYNIBPBW-UHFFFAOYSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine?
The IUPAC name of 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine (CID 155016751) is 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine.
What is the SMILES notation for 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine?
The canonical SMILES for 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine is C=C(CC1CC2CC(c3ccnc4ccc(F)cc34)CC2C1)NC.
What is the InChIKey of 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine?
The InChIKey is ZOZGHWQYNIBPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2/c1-13(23-2)7-14-8-15-10-17(11-16(15)9-14)19-5-6-24-21-4-3-18(22)12-20(19)21/h3-6,12,14-17,23H,1,7-11H2,2H3.
What are the key properties of 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine?
3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine has a molecular weight of 324.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine is sourced from PubChem (CID 155016751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).