1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole

C12H16FN3 — CID 82750561

IUPAC1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESFc1cc(N2CCC3CCCCC32)ncn1
InChIInChI=1S/C12H16FN3/c13-11-7-12(15-8-14-11)16-6-5-9-3-1-2-4-10(9)16/h7-10H,1-6H2
InChIKeyNZHRYKMGXKGXHC-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.38
Rot. Bonds1

About 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole

1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82750561) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82750561
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESFc1cc(N2CCC3CCCCC32)ncn1
InChIInChI=1S/C12H16FN3/c13-11-7-12(15-8-14-11)16-6-5-9-3-1-2-4-10(9)16/h7-10H,1-6H2
InChIKeyNZHRYKMGXKGXHC-UHFFFAOYSA-N
XLogP2.38
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82750561) is 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole is Fc1cc(N2CCC3CCCCC32)ncn1.
What is the InChIKey of 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is NZHRYKMGXKGXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c13-11-7-12(15-8-14-11)16-6-5-9-3-1-2-4-10(9)16/h7-10H,1-6H2.
What are the key properties of 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 221.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82750561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).