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

C18H24FN5O — CID 97492090

IUPAC(6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cncc1CN1CCO[C@@]2(CCCN(c3ncccc3F)C2)C1
InChIInChI=1S/C18H24FN5O/c1-22-14-20-10-15(22)11-23-8-9-25-18(12-23)5-3-7-24(13-18)17-16(19)4-2-6-21-17/h2,4,6,10,14H,3,5,7-9,11-13H2,1H3/t18-/m0/s1
InChIKeyQMDUNMPJQZFJKW-SFHVURJKSA-N
MW345.42 g/mol
LogP1.83
Rot. Bonds3

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

(6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 97492090) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is (6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID97492090
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC Name(6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cncc1CN1CCO[C@@]2(CCCN(c3ncccc3F)C2)C1
InChIInChI=1S/C18H24FN5O/c1-22-14-20-10-15(22)11-23-8-9-25-18(12-23)5-3-7-24(13-18)17-16(19)4-2-6-21-17/h2,4,6,10,14H,3,5,7-9,11-13H2,1H3/t18-/m0/s1
InChIKeyQMDUNMPJQZFJKW-SFHVURJKSA-N
XLogP1.83
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492089
(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492020
(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-(3-fluoro-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131640278
(6S)-8-(3-fluoro-2-pyridinyl)-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396446
(6R)-8-(3-fluoro-2-pyridinyl)-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396447
(6R)-8-(3-fluoro-2-pyridinyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 97492112
(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396493
[(6R)-8-(3-fluoro-2-pyridinyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone
CID 97492101
4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134072499
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of (6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane (CID 97492090) is (6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for (6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane is Cn1cncc1CN1CCO[C@@]2(CCCN(c3ncccc3F)C2)C1.
What is the InChIKey of (6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is QMDUNMPJQZFJKW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24FN5O/c1-22-14-20-10-15(22)11-23-8-9-25-18(12-23)5-3-7-24(13-18)17-16(19)4-2-6-21-17/h2,4,6,10,14H,3,5,7-9,11-13H2,1H3/t18-/m0/s1.
What are the key properties of (6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane?
(6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 345.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 97492090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).