methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate

C25H30FNO5S — CID 118232533

IUPACmethyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C25H30FNO5S/c1-18-8-11-23(19-6-4-3-5-7-19)33(29,30)27(18)17-20-9-10-21(16-22(20)26)25(24(28)31-2)12-14-32-15-13-25/h3-7,9-10,16,18,23H,8,11-15,17H2,1-2H3/t18-,23+/m0/s1
InChIKeySKERDYXOSAFJDQ-FDDCHVKYSA-N
MW475.58 g/mol
LogP4.10
Rot. Bonds5

About methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate

methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate (PubChem CID 118232533) has the molecular formula C25H30FNO5S and a molecular weight of 475.58 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
PubChem CID118232533
Molecular FormulaC25H30FNO5S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Namemethyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C25H30FNO5S/c1-18-8-11-23(19-6-4-3-5-7-19)33(29,30)27(18)17-20-9-10-21(16-22(20)26)25(24(28)31-2)12-14-32-15-13-25/h3-7,9-10,16,18,23H,8,11-15,17H2,1-2H3/t18-,23+/m0/s1
InChIKeySKERDYXOSAFJDQ-FDDCHVKYSA-N
XLogP4.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate (CID 118232533) is methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate is COC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The InChIKey is SKERDYXOSAFJDQ-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H30FNO5S/c1-18-8-11-23(19-6-4-3-5-7-19)33(29,30)27(18)17-20-9-10-21(16-22(20)26)25(24(28)31-2)12-14-32-15-13-25/h3-7,9-10,16,18,23H,8,11-15,17H2,1-2H3/t18-,23+/m0/s1.
What are the key properties of methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate has a molecular weight of 475.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 118232533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).