(1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

C16H21FN4O2 — CID 131685292

IUPAC(1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESO=C(N1CCC2(CC(Nc3ncccn3)CO2)C1)C1(F)CCC1
InChIInChI=1S/C16H21FN4O2/c17-16(3-1-4-16)13(22)21-8-5-15(11-21)9-12(10-23-15)20-14-18-6-2-7-19-14/h2,6-7,12H,1,3-5,8-11H2,(H,18,19,20)
InChIKeyFWJLKOCQIKCNOW-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.54
Rot. Bonds3

About (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

(1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (PubChem CID 131685292) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
PubChem CID131685292
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name(1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESO=C(N1CCC2(CC(Nc3ncccn3)CO2)C1)C1(F)CCC1
InChIInChI=1S/C16H21FN4O2/c17-16(3-1-4-16)13(22)21-8-5-15(11-21)9-12(10-23-15)20-14-18-6-2-7-19-14/h2,6-7,12H,1,3-5,8-11H2,(H,18,19,20)
InChIKeyFWJLKOCQIKCNOW-UHFFFAOYSA-N
XLogP1.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 648367
N-[(2-pyrimidin-2-yl-6-oxa-2-azaspiro[3.4]octan-7-yl)methyl]cyclobutanecarboxamide
CID 118740714
N-(3-ethoxyspiro[3.4]octan-1-yl)-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 71865145
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371858
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371859
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371860
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371861
(3R,5R)-7-(5-fluoropyrimidin-2-yl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394579
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394580
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394657
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394658
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394673

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The IUPAC name of (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (CID 131685292) is (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.
What is the SMILES notation for (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The canonical SMILES for (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is O=C(N1CCC2(CC(Nc3ncccn3)CO2)C1)C1(F)CCC1.
What is the InChIKey of (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The InChIKey is FWJLKOCQIKCNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c17-16(3-1-4-16)13(22)21-8-5-15(11-21)9-12(10-23-15)20-14-18-6-2-7-19-14/h2,6-7,12H,1,3-5,8-11H2,(H,18,19,20).
What are the key properties of (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
(1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone has a molecular weight of 320.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is sourced from PubChem (CID 131685292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).