(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane

C17H23FN6O — CID 97492264

IUPAC(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cncc1CN1CCO[C@@]2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C17H23FN6O/c1-22-13-19-9-15(22)10-23-5-6-25-17(11-23)3-2-4-24(12-17)16-20-7-14(18)8-21-16/h7-9,13H,2-6,10-12H2,1H3/t17-/m0/s1
InChIKeyDDEMZYLCPDQVAP-KRWDZBQOSA-N
MW346.41 g/mol
LogP1.22
Rot. Bonds3

About (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane

(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 97492264) 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-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID97492264
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cncc1CN1CCO[C@@]2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C17H23FN6O/c1-22-13-19-9-15(22)10-23-5-6-25-17(11-23)3-2-4-24(12-17)16-20-7-14(18)8-21-16/h7-9,13H,2-6,10-12H2,1H3/t17-/m0/s1
InChIKeyDDEMZYLCPDQVAP-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

(6R)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492263
(6R)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492089
(6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492090
(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492020
(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396493
(6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane
CID 110154668
4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134072499
(6R)-4-(5-methylpyrimidin-2-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396480
(6R)-4-(5-ethylpyrimidin-2-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492146
9-(5-fluoropyrimidin-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97450776
8-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131643632
(6S)-8-pyrazin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372423

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane (CID 97492264) is (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane is Cn1cncc1CN1CCO[C@@]2(CCCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is DDEMZYLCPDQVAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-22-13-19-9-15(22)10-23-5-6-25-17(11-23)3-2-4-24(12-17)16-20-7-14(18)8-21-16/h7-9,13H,2-6,10-12H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-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-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 97492264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).