(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone

C22H27FN4O2 — CID 131679665

IUPAC(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOCC1CC2(CCN(C(=O)c3ccnc(F)c3)CC2)CN1Cc1cccnc1
InChIInChI=1S/C22H27FN4O2/c1-29-15-19-12-22(16-27(19)14-17-3-2-7-24-13-17)5-9-26(10-6-22)21(28)18-4-8-25-20(23)11-18/h2-4,7-8,11,13,19H,5-6,9-10,12,14-16H2,1H3
InChIKeyBHJPOOBGRBCKAV-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.76
Rot. Bonds5

About (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone

(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 131679665) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID131679665
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOCC1CC2(CCN(C(=O)c3ccnc(F)c3)CC2)CN1Cc1cccnc1
InChIInChI=1S/C22H27FN4O2/c1-29-15-19-12-22(16-27(19)14-17-3-2-7-24-13-17)5-9-26(10-6-22)21(28)18-4-8-25-20(23)11-18/h2-4,7-8,11,13,19H,5-6,9-10,12,14-16H2,1H3
InChIKeyBHJPOOBGRBCKAV-UHFFFAOYSA-N
XLogP2.76
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131680347
[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 131681929
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694714
1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 171693432
[(3R)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridin-3-ylmethanone
CID 97375074
1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155855914
(3,4-difluorophenyl)-[(3S)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97482492
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155865153
(3-chlorophenyl)-[(3R)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97475712
3-(cyclopropylmethoxymethyl)-8-propan-2-yl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 131663585
(3-ethoxyphenyl)-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155843572
(2-methoxy-7-azaspiro[3.5]nonan-7-yl)-pyridin-3-ylmethanone
CID 97451282

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone (CID 131679665) is (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone is COCC1CC2(CCN(C(=O)c3ccnc(F)c3)CC2)CN1Cc1cccnc1.
What is the InChIKey of (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is BHJPOOBGRBCKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-29-15-19-12-22(16-27(19)14-17-3-2-7-24-13-17)5-9-26(10-6-22)21(28)18-4-8-25-20(23)11-18/h2-4,7-8,11,13,19H,5-6,9-10,12,14-16H2,1H3.
What are the key properties of (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone?
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 398.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 131679665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).