(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane

C18H22FN3O — CID 97210012

IUPAC(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
SMILESFc1cccc(-n2cc(CN3CCC[C@@]4(CCOC4)C3)cn2)c1
InChIInChI=1S/C18H22FN3O/c19-16-3-1-4-17(9-16)22-12-15(10-20-22)11-21-7-2-5-18(13-21)6-8-23-14-18/h1,3-4,9-10,12H,2,5-8,11,13-14H2/t18-/m1/s1
InChIKeyNHFBIAOJTWDRCN-GOSISDBHSA-N
MW315.39 g/mol
LogP3.01
Rot. Bonds3

About (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane

(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane (PubChem CID 97210012) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
PubChem CID97210012
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
SMILESFc1cccc(-n2cc(CN3CCC[C@@]4(CCOC4)C3)cn2)c1
InChIInChI=1S/C18H22FN3O/c19-16-3-1-4-17(9-16)22-12-15(10-20-22)11-21-7-2-5-18(13-21)6-8-23-14-18/h1,3-4,9-10,12H,2,5-8,11,13-14H2/t18-/m1/s1
InChIKeyNHFBIAOJTWDRCN-GOSISDBHSA-N
XLogP3.01
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70755003
1'-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]
CID 138808933
2-[(3-pyrazol-1-ylphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane
CID 74242185
(2R)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
CID 125442464
7-(cyclopropylmethyl)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72891380
4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride
CID 110170320
2-[(3-fluorophenyl)methyl]-11-(1H-pyrazol-5-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131647798
(5R)-9-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-2-oxa-9-azaspiro[4.5]decane
CID 97186800
9-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-2-oxa-9-azaspiro[4.5]decane
CID 72838357
(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138806025
2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155854353
(4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134704712

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane (CID 97210012) is (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane is Fc1cccc(-n2cc(CN3CCC[C@@]4(CCOC4)C3)cn2)c1.
What is the InChIKey of (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
The InChIKey is NHFBIAOJTWDRCN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22FN3O/c19-16-3-1-4-17(9-16)22-12-15(10-20-22)11-21-7-2-5-18(13-21)6-8-23-14-18/h1,3-4,9-10,12H,2,5-8,11,13-14H2/t18-/m1/s1.
What are the key properties of (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane has a molecular weight of 315.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97210012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).