N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide

C23H28F3N7O4S — CID 146618543

IUPACN-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(CNC(=O)C(F)(F)F)C3)CCC1
InChIInChI=1S/C23H28F3N7O4S/c1-22(2)7-6-14-17(13-4-3-5-15(13)30-18(14)22)31-21(35)32-38(27,36)16-9-29-33-10-12(11-37-19(16)33)8-28-20(34)23(24,25)26/h9,12H,3-8,10-11H2,1-2H3,(H,28,34)(H3,27,30,31,32,35,36)
InChIKeyPWAGBMJMYVDJQD-UHFFFAOYSA-N
MW555.58 g/mol
LogP2.61
Rot. Bonds4

About N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide

N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 146618543) has the molecular formula C23H28F3N7O4S and a molecular weight of 555.58 g/mol. Its IUPAC name is N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID146618543
Molecular FormulaC23H28F3N7O4S
Molecular Weight555.58 g/mol
Exact Mass555.19
IUPAC NameN-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(CNC(=O)C(F)(F)F)C3)CCC1
InChIInChI=1S/C23H28F3N7O4S/c1-22(2)7-6-14-17(13-4-3-5-15(13)30-18(14)22)31-21(35)32-38(27,36)16-9-29-33-10-12(11-37-19(16)33)8-28-20(34)23(24,25)26/h9,12H,3-8,10-11H2,1-2H3,(H,28,34)(H3,27,30,31,32,35,36)
InChIKeyPWAGBMJMYVDJQD-UHFFFAOYSA-N
XLogP2.61
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide (CID 146618543) is N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide is CC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(CNC(=O)C(F)(F)F)C3)CCC1.
What is the InChIKey of N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is PWAGBMJMYVDJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O4S/c1-22(2)7-6-14-17(13-4-3-5-15(13)30-18(14)22)31-21(35)32-38(27,36)16-9-29-33-10-12(11-37-19(16)33)8-28-20(34)23(24,25)26/h9,12H,3-8,10-11H2,1-2H3,(H,28,34)(H3,27,30,31,32,35,36).
What are the key properties of N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 555.58 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 146618543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).