1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

C27H36F2N4O9S2 — CID 139509378

IUPAC1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(=O)(=O)C(F)(F)CO)c3)CO4)cc21
InChIInChI=1S/C27H36F2N4O9S2/c1-32-9-10-40-25-24(32)12-23(15-31-25)44(38,39)33-7-5-26(6-8-33)13-19(16-42-26)30-14-20(35)17-41-21-3-2-4-22(11-21)43(36,37)27(28,29)18-34/h2-4,11-12,15,19-20,30,34-35H,5-10,13-14,16-18H2,1H3
InChIKeyHKQBHBRDMZXBLZ-UHFFFAOYSA-N
MW662.73 g/mol
LogP0.61
Rot. Bonds11

About 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (PubChem CID 139509378) has the molecular formula C27H36F2N4O9S2 and a molecular weight of 662.73 g/mol. Its IUPAC name is 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
PubChem CID139509378
Molecular FormulaC27H36F2N4O9S2
Molecular Weight662.73 g/mol
Exact Mass662.19
IUPAC Name1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(=O)(=O)C(F)(F)CO)c3)CO4)cc21
InChIInChI=1S/C27H36F2N4O9S2/c1-32-9-10-40-25-24(32)12-23(15-31-25)44(38,39)33-7-5-26(6-8-33)13-19(16-42-26)30-14-20(35)17-41-21-3-2-4-22(11-21)43(36,37)27(28,29)18-34/h2-4,11-12,15,19-20,30,34-35H,5-10,13-14,16-18H2,1H3
InChIKeyHKQBHBRDMZXBLZ-UHFFFAOYSA-N
XLogP0.61
TPSA167.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
The IUPAC name of 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (CID 139509378) is 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
The canonical SMILES for 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is CN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(=O)(=O)C(F)(F)CO)c3)CO4)cc21.
What is the InChIKey of 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
The InChIKey is HKQBHBRDMZXBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O9S2/c1-32-9-10-40-25-24(32)12-23(15-31-25)44(38,39)33-7-5-26(6-8-33)13-19(16-42-26)30-14-20(35)17-41-21-3-2-4-22(11-21)43(36,37)27(28,29)18-34/h2-4,11-12,15,19-20,30,34-35H,5-10,13-14,16-18H2,1H3.
What are the key properties of 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol has a molecular weight of 662.73 g/mol, XLogP of 0.61, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoro-2-hydroxyethyl)sulfonylphenoxy]-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 139509378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).