(2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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

C27H37FN4O8S2 — CID 139486384

IUPAC(2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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
SMILESCC(F)S(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cnc5c(c4)N(C)CCO5)CC3)C2)c1
InChIInChI=1S/C27H37FN4O8S2/c1-19(28)41(34,35)23-5-3-4-22(12-23)39-18-21(33)15-29-20-14-27(40-17-20)6-8-32(9-7-27)42(36,37)24-13-25-26(30-16-24)38-11-10-31(25)2/h3-5,12-13,16,19-21,29,33H,6-11,14-15,17-18H2,1-2H3/t19?,20?,21-/m0/s1
InChIKeyMXOCFIPJDJJSTH-CBNMVNINSA-N
MW628.75 g/mol
LogP1.34
Rot. Bonds10

About (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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

(2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 139486384) has the molecular formula C27H37FN4O8S2 and a molecular weight of 628.75 g/mol. Its IUPAC name is (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 Name(2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 CID139486384
Molecular FormulaC27H37FN4O8S2
Molecular Weight628.75 g/mol
Exact Mass628.20
IUPAC Name(2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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
SMILESCC(F)S(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cnc5c(c4)N(C)CCO5)CC3)C2)c1
InChIInChI=1S/C27H37FN4O8S2/c1-19(28)41(34,35)23-5-3-4-22(12-23)39-18-21(33)15-29-20-14-27(40-17-20)6-8-32(9-7-27)42(36,37)24-13-25-26(30-16-24)38-11-10-31(25)2/h3-5,12-13,16,19-21,29,33H,6-11,14-15,17-18H2,1-2H3/t19?,20?,21-/m0/s1
InChIKeyMXOCFIPJDJJSTH-CBNMVNINSA-N
XLogP1.34
TPSA147.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 139486384) is (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 CC(F)S(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cnc5c(c4)N(C)CCO5)CC3)C2)c1.
What is the InChIKey of (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 MXOCFIPJDJJSTH-CBNMVNINSA-N. The full InChI is InChI=1S/C27H37FN4O8S2/c1-19(28)41(34,35)23-5-3-4-22(12-23)39-18-21(33)15-29-20-14-27(40-17-20)6-8-32(9-7-27)42(36,37)24-13-25-26(30-16-24)38-11-10-31(25)2/h3-5,12-13,16,19-21,29,33H,6-11,14-15,17-18H2,1-2H3/t19?,20?,21-/m0/s1.
What are the key properties of (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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?
(2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 628.75 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1-fluoroethylsulfonyl)phenoxy]-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 139486384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).