3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one

C21H24FN5O2S — CID 139509589

IUPAC3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cccc5[nH]cc(F)c45)[nH]c3=O)CC2)[C@@H]1N
InChIInChI=1S/C21H24FN5O2S/c1-12-18(23)21(11-29-12)5-7-27(8-6-21)19-20(28)26-16(10-25-19)30-15-4-2-3-14-17(15)13(22)9-24-14/h2-4,9-10,12,18,24H,5-8,11,23H2,1H3,(H,26,28)/t12-,18+/m0/s1
InChIKeyFLMFQELGXIKROP-KPZWWZAWSA-N
MW429.52 g/mol
LogP2.87
Rot. Bonds3

About 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one

3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one (PubChem CID 139509589) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one
PubChem CID139509589
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cccc5[nH]cc(F)c45)[nH]c3=O)CC2)[C@@H]1N
InChIInChI=1S/C21H24FN5O2S/c1-12-18(23)21(11-29-12)5-7-27(8-6-21)19-20(28)26-16(10-25-19)30-15-4-2-3-14-17(15)13(22)9-24-14/h2-4,9-10,12,18,24H,5-8,11,23H2,1H3,(H,26,28)/t12-,18+/m0/s1
InChIKeyFLMFQELGXIKROP-KPZWWZAWSA-N
XLogP2.87
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-8-[5-(2,3-dichlorophenyl)sulfanylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257203
(3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 162728660
6-(2-amino-3-chlorophenyl)sulfanyl-3-(8-azaspiro[4.5]decan-8-yl)-1H-pyrazin-2-one
CID 156711754
3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one
CID 139509490
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane
CID 157428355
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 139509584
(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257334
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one
CID 146047832
6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pyrazin-2-one
CID 163362565
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide
CID 166932722
(3S,4S)-8-[5-[2-chloro-3-(pyrazin-2-ylmethyl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164966337
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(3-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523350

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one (CID 139509589) is 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one is C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc5[nH]cc(F)c45)[nH]c3=O)CC2)[C@@H]1N.
What is the InChIKey of 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one?
The InChIKey is FLMFQELGXIKROP-KPZWWZAWSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-12-18(23)21(11-29-12)5-7-27(8-6-21)19-20(28)26-16(10-25-19)30-15-4-2-3-14-17(15)13(22)9-24-14/h2-4,9-10,12,18,24H,5-8,11,23H2,1H3,(H,26,28)/t12-,18+/m0/s1.
What are the key properties of 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one?
3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one has a molecular weight of 429.52 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-fluoro-1H-indol-4-yl)sulfanyl]-1H-pyrazin-2-one is sourced from PubChem (CID 139509589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).