[3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol

C24H31FN6O3S — CID 166881372

IUPAC[3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OCC4C[C@@H](F)CN54)nc3CO)CC2)C1N
InChIInChI=1S/C24H31FN6O3S/c1-14-21(26)24(13-34-14)3-6-30(7-4-24)22-17(11-32)29-19(9-28-22)35-18-2-5-27-23-20(18)33-12-16-8-15(25)10-31(16)23/h2,5,9,14-16,21,32H,3-4,6-8,10-13,26H2,1H3/t14-,15+,16?,21?/m0/s1
InChIKeyVIUDGTRGFPSMSC-OPXRKTLXSA-N
MW502.62 g/mol
LogP2.16
Rot. Bonds4

About [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol

[3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol (PubChem CID 166881372) has the molecular formula C24H31FN6O3S and a molecular weight of 502.62 g/mol. Its IUPAC name is [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
PubChem CID166881372
Molecular FormulaC24H31FN6O3S
Molecular Weight502.62 g/mol
Exact Mass502.22
IUPAC Name[3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OCC4C[C@@H](F)CN54)nc3CO)CC2)C1N
InChIInChI=1S/C24H31FN6O3S/c1-14-21(26)24(13-34-14)3-6-30(7-4-24)22-17(11-32)29-19(9-28-22)35-18-2-5-27-23-20(18)33-12-16-8-15(25)10-31(16)23/h2,5,9,14-16,21,32H,3-4,6-8,10-13,26H2,1H3/t14-,15+,16?,21?/m0/s1
InChIKeyVIUDGTRGFPSMSC-OPXRKTLXSA-N
XLogP2.16
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
The IUPAC name of [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol (CID 166881372) is [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OCC4C[C@@H](F)CN54)nc3CO)CC2)C1N.
What is the InChIKey of [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
The InChIKey is VIUDGTRGFPSMSC-OPXRKTLXSA-N. The full InChI is InChI=1S/C24H31FN6O3S/c1-14-21(26)24(13-34-14)3-6-30(7-4-24)22-17(11-32)29-19(9-28-22)35-18-2-5-27-23-20(18)33-12-16-8-15(25)10-31(16)23/h2,5,9,14-16,21,32H,3-4,6-8,10-13,26H2,1H3/t14-,15+,16?,21?/m0/s1.
What are the key properties of [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
[3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol has a molecular weight of 502.62 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol is sourced from PubChem (CID 166881372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).