(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane

C19H23FN4O — CID 97396493

IUPAC(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESFc1ccc(CN2CCO[C@@]3(CCCN(c4ncccn4)C3)C2)cc1
InChIInChI=1S/C19H23FN4O/c20-17-5-3-16(4-6-17)13-23-11-12-25-19(14-23)7-1-10-24(15-19)18-21-8-2-9-22-18/h2-6,8-9H,1,7,10-15H2/t19-/m0/s1
InChIKeyFAFFUSQRIUEEEE-IBGZPJMESA-N
MW342.42 g/mol
LogP2.49
Rot. Bonds3

About (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane

(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 97396493) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID97396493
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESFc1ccc(CN2CCO[C@@]3(CCCN(c4ncccn4)C3)C2)cc1
InChIInChI=1S/C19H23FN4O/c20-17-5-3-16(4-6-17)13-23-11-12-25-19(14-23)7-1-10-24(15-19)18-21-8-2-9-22-18/h2-6,8-9H,1,7,10-15H2/t19-/m0/s1
InChIKeyFAFFUSQRIUEEEE-IBGZPJMESA-N
XLogP2.49
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134072499
8-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131643632
(6R)-4-(5-ethylpyrimidin-2-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492146
8-pyridin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131646115
(6R)-4-(5-methylpyrimidin-2-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396480
8-pyridin-3-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131640266
(6S)-8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372434
8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747256
(6R)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492263
(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492264
8-pyrimidin-2-yl-4-pyrimidin-4-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134077831
(3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371888

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane (CID 97396493) is (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane is Fc1ccc(CN2CCO[C@@]3(CCCN(c4ncccn4)C3)C2)cc1.
What is the InChIKey of (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is FAFFUSQRIUEEEE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23FN4O/c20-17-5-3-16(4-6-17)13-23-11-12-25-19(14-23)7-1-10-24(15-19)18-21-8-2-9-22-18/h2-6,8-9H,1,7,10-15H2/t19-/m0/s1.
What are the key properties of (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 342.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 97396493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).