[6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

C21H25ClFN3O3 — CID 138553102

IUPAC[6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESCOc1ccc(F)c(-c2cnc(N3CCC4(CC3)CO[C@@H](C)C4)c(CO)n2)c1Cl
InChIInChI=1S/C21H25ClFN3O3/c1-13-9-21(12-29-13)5-7-26(8-6-21)20-16(11-27)25-15(10-24-20)18-14(23)3-4-17(28-2)19(18)22/h3-4,10,13,27H,5-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyXASQRNXLTBAZSP-ZDUSSCGKSA-N
MW421.90 g/mol
LogP3.83
Rot. Bonds4

About [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

[6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (PubChem CID 138553102) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
PubChem CID138553102
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Name[6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESCOc1ccc(F)c(-c2cnc(N3CCC4(CC3)CO[C@@H](C)C4)c(CO)n2)c1Cl
InChIInChI=1S/C21H25ClFN3O3/c1-13-9-21(12-29-13)5-7-26(8-6-21)20-16(11-27)25-15(10-24-20)18-14(23)3-4-17(28-2)19(18)22/h3-4,10,13,27H,5-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyXASQRNXLTBAZSP-ZDUSSCGKSA-N
XLogP3.83
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The IUPAC name of [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (CID 138553102) is [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.
What is the SMILES notation for [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The canonical SMILES for [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is COc1ccc(F)c(-c2cnc(N3CCC4(CC3)CO[C@@H](C)C4)c(CO)n2)c1Cl.
What is the InChIKey of [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The InChIKey is XASQRNXLTBAZSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25ClFN3O3/c1-13-9-21(12-29-13)5-7-26(8-6-21)20-16(11-27)25-15(10-24-20)18-14(23)3-4-17(28-2)19(18)22/h3-4,10,13,27H,5-9,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
[6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol has a molecular weight of 421.90 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloro-6-fluoro-3-methoxyphenyl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 138553102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).