(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane

C17H23FN6O — CID 97492260

IUPAC(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cc(CN2CCO[C@@]3(CCCN(c4ncc(F)cn4)C3)C2)cn1
InChIInChI=1S/C17H23FN6O/c1-22-10-14(7-21-22)11-23-5-6-25-17(12-23)3-2-4-24(13-17)16-19-8-15(18)9-20-16/h7-10H,2-6,11-13H2,1H3/t17-/m0/s1
InChIKeyRUBQNXTTWAPDDC-KRWDZBQOSA-N
MW346.41 g/mol
LogP1.22
Rot. Bonds3

About (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane

(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 97492260) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID97492260
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cc(CN2CCO[C@@]3(CCCN(c4ncc(F)cn4)C3)C2)cn1
InChIInChI=1S/C17H23FN6O/c1-22-10-14(7-21-22)11-23-5-6-25-17(12-23)3-2-4-24(13-17)16-19-8-15(18)9-20-16/h7-10H,2-6,11-13H2,1H3/t17-/m0/s1
InChIKeyRUBQNXTTWAPDDC-KRWDZBQOSA-N
XLogP1.22
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118742778
4-({5-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70732839
4-({5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 72930005
4-[[5-[(3R)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95869562
4-[[5-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95869563
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371822
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
4-(5-Fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451011
(6R)-8-(5-fluoropyrimidin-2-yl)-4-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492257
(6S)-8-(5-fluoropyrimidin-2-yl)-4-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492258
(6R)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492259
(6R)-4-(5-fluoropyrimidin-2-yl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492291

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane (CID 97492260) is (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane is Cn1cc(CN2CCO[C@@]3(CCCN(c4ncc(F)cn4)C3)C2)cn1.
What is the InChIKey of (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is RUBQNXTTWAPDDC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-22-10-14(7-21-22)11-23-5-6-25-17(12-23)3-2-4-24(13-17)16-19-8-15(18)9-20-16/h7-10H,2-6,11-13H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 346.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 97492260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).