(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

C29H33F2N3O4S — CID 68843631

IUPAC(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCS(=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C29H33F2N3O4S/c1-17(2)13-24-27(35)32-25(20-14-18-5-3-4-6-19(18)15-20)28(36)34(24)26(22-8-7-21(30)16-23(22)31)29(37)33-9-11-39(38)12-10-33/h3-8,16-17,20,24-26H,9-15H2,1-2H3,(H,32,35)/t24-,25-,26-/m1/s1
InChIKeyINVGJCCESVWTMX-TWJOJJKGSA-N
MW557.66 g/mol
LogP2.75
Rot. Bonds6

About (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 68843631) has the molecular formula C29H33F2N3O4S and a molecular weight of 557.66 g/mol. Its IUPAC name is (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID68843631
Molecular FormulaC29H33F2N3O4S
Molecular Weight557.66 g/mol
Exact Mass557.22
IUPAC Name(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCS(=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C29H33F2N3O4S/c1-17(2)13-24-27(35)32-25(20-14-18-5-3-4-6-19(18)15-20)28(36)34(24)26(22-8-7-21(30)16-23(22)31)29(37)33-9-11-39(38)12-10-33/h3-8,16-17,20,24-26H,9-15H2,1-2H3,(H,32,35)/t24-,25-,26-/m1/s1
InChIKeyINVGJCCESVWTMX-TWJOJJKGSA-N
XLogP2.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 68843631) is (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCS(=O)CC1)c1ccc(F)cc1F.
What is the InChIKey of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is INVGJCCESVWTMX-TWJOJJKGSA-N. The full InChI is InChI=1S/C29H33F2N3O4S/c1-17(2)13-24-27(35)32-25(20-14-18-5-3-4-6-19(18)15-20)28(36)34(24)26(22-8-7-21(30)16-23(22)31)29(37)33-9-11-39(38)12-10-33/h3-8,16-17,20,24-26H,9-15H2,1-2H3,(H,32,35)/t24-,25-,26-/m1/s1.
What are the key properties of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 557.66 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 68843631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).