1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H27FN6O3S — CID 146303856

IUPAC1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2
InChIInChI=1S/C21H27FN6O3S/c22-7-8-24-15-11-28-20(31-12-15)18(10-25-28)32(23,30)27-21(29)26-19-16-5-1-3-13(16)9-14-4-2-6-17(14)19/h9-10,15,24H,1-8,11-12H2,(H3,23,26,27,29,30)/t15-,32?/m0/s1
InChIKeyFVHIIRIZWPKZNQ-LWZSXFIESA-N
MW462.55 g/mol
LogP2.32
Rot. Bonds6

About 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146303856) has the molecular formula C21H27FN6O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146303856
Molecular FormulaC21H27FN6O3S
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Name1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2
InChIInChI=1S/C21H27FN6O3S/c22-7-8-24-15-11-28-20(31-12-15)18(10-25-28)32(23,30)27-21(29)26-19-16-5-1-3-13(16)9-14-4-2-6-17(14)19/h9-10,15,24H,1-8,11-12H2,(H3,23,26,27,29,30)/t15-,32?/m0/s1
InChIKeyFVHIIRIZWPKZNQ-LWZSXFIESA-N
XLogP2.32
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146303856) is 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is [H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2.
What is the InChIKey of 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is FVHIIRIZWPKZNQ-LWZSXFIESA-N. The full InChI is InChI=1S/C21H27FN6O3S/c22-7-8-24-15-11-28-20(31-12-15)18(10-25-28)32(23,30)27-21(29)26-19-16-5-1-3-13(16)9-14-4-2-6-17(14)19/h9-10,15,24H,1-8,11-12H2,(H3,23,26,27,29,30)/t15-,32?/m0/s1.
What are the key properties of 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 462.55 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146303856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).