(3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane

C20H26FN3O — CID 125004078

IUPAC(3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
SMILESCn1cc(CN2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)cn1
InChIInChI=1S/C20H26FN3O/c1-23-13-17(12-22-23)14-24-7-5-20(6-8-24)11-19(25-15-20)10-16-3-2-4-18(21)9-16/h2-4,9,12-13,19H,5-8,10-11,14-15H2,1H3/t19-/m0/s1
InChIKeySWCBAVKHKYZHLA-IBGZPJMESA-N
MW343.45 g/mol
LogP3.17
Rot. Bonds4

About (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane

(3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane (PubChem CID 125004078) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
PubChem CID125004078
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name(3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
SMILESCn1cc(CN2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)cn1
InChIInChI=1S/C20H26FN3O/c1-23-13-17(12-22-23)14-24-7-5-20(6-8-24)11-19(25-15-20)10-16-3-2-4-18(21)9-16/h2-4,9,12-13,19H,5-8,10-11,14-15H2,1H3/t19-/m0/s1
InChIKeySWCBAVKHKYZHLA-IBGZPJMESA-N
XLogP3.17
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorophenyl)methyl]-8-methyl-2-oxa-8-azaspiro[4.5]decane
CID 110138342
2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138596
N,N-dimethyl-2-[[(3R)-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methoxy]acetamide
CID 97477545
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898
2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanol
CID 124950946
(3R)-3-[(4-fluorophenyl)methyl]-8-(2-methoxyethyl)-2-oxa-8-azaspiro[4.5]decane
CID 124983316
N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine
CID 131657863
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
(7R)-2-[(1-ethylimidazol-2-yl)methyl]-7-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[3.4]octane
CID 125000857
7-[(3-fluorophenyl)methyl]-2-[(1-propan-2-ylimidazol-2-yl)methyl]-6-oxa-2-azaspiro[3.4]octane
CID 155984117
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469882

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane (CID 125004078) is (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane is Cn1cc(CN2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)cn1.
What is the InChIKey of (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is SWCBAVKHKYZHLA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26FN3O/c1-23-13-17(12-22-23)14-24-7-5-20(6-8-24)11-19(25-15-20)10-16-3-2-4-18(21)9-16/h2-4,9,12-13,19H,5-8,10-11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane?
(3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 343.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 125004078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).