3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol

C26H34FNO6S — CID 123189344

IUPAC3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(OCC(O)CO)CCOCC2)cc1F
InChIInChI=1S/C26H34FNO6S/c1-19-7-10-25(20-5-3-2-4-6-20)35(31,32)28(19)16-21-8-9-22(15-24(21)27)26(11-13-33-14-12-26)34-18-23(30)17-29/h2-6,8-9,15,19,23,25,29-30H,7,10-14,16-18H2,1H3
InChIKeyJFJMXHBGMMDVST-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.26
Rot. Bonds8

About 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol

3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol (PubChem CID 123189344) has the molecular formula C26H34FNO6S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol
PubChem CID123189344
Molecular FormulaC26H34FNO6S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Name3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(OCC(O)CO)CCOCC2)cc1F
InChIInChI=1S/C26H34FNO6S/c1-19-7-10-25(20-5-3-2-4-6-20)35(31,32)28(19)16-21-8-9-22(15-24(21)27)26(11-13-33-14-12-26)34-18-23(30)17-29/h2-6,8-9,15,19,23,25,29-30H,7,10-14,16-18H2,1H3
InChIKeyJFJMXHBGMMDVST-UHFFFAOYSA-N
XLogP3.26
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol (CID 123189344) is 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(OCC(O)CO)CCOCC2)cc1F.
What is the InChIKey of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol?
The InChIKey is JFJMXHBGMMDVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO6S/c1-19-7-10-25(20-5-3-2-4-6-20)35(31,32)28(19)16-21-8-9-22(15-24(21)27)26(11-13-33-14-12-26)34-18-23(30)17-29/h2-6,8-9,15,19,23,25,29-30H,7,10-14,16-18H2,1H3.
What are the key properties of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol?
3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol has a molecular weight of 507.62 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropane-1,2-diol is sourced from PubChem (CID 123189344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).