tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate

C43H45FN6O5S — CID 168750968

IUPACtert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate
SMILES[H]N=S(=O)(c1cnn2c1OC[C@@H](N(C)C(=O)OC(C)(C)C)C2)N(C(=O)Nc1c2c(c(F)c3c1CC3)CCC2)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H45FN6O5S/c1-42(2,3)55-41(52)48(4)31-26-49-39(54-27-31)36(25-46-49)56(45,53)50(40(51)47-38-34-22-14-21-32(34)37(44)33-23-24-35(33)38)43(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30/h5-13,15-20,25,31,45H,14,21-24,26-27H2,1-4H3,(H,47,51)/t31-,56?/m0/s1
InChIKeyHEMKQJMLUHOVQP-PCDODYPISA-N
MW776.94 g/mol
LogP8.08
Rot. Bonds8

About tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate

tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate (PubChem CID 168750968) has the molecular formula C43H45FN6O5S and a molecular weight of 776.94 g/mol. Its IUPAC name is tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate
PubChem CID168750968
Molecular FormulaC43H45FN6O5S
Molecular Weight776.94 g/mol
Exact Mass776.32
IUPAC Nametert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate
SMILES[H]N=S(=O)(c1cnn2c1OC[C@@H](N(C)C(=O)OC(C)(C)C)C2)N(C(=O)Nc1c2c(c(F)c3c1CC3)CCC2)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H45FN6O5S/c1-42(2,3)55-41(52)48(4)31-26-49-39(54-27-31)36(25-46-49)56(45,53)50(40(51)47-38-34-22-14-21-32(34)37(44)33-23-24-35(33)38)43(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30/h5-13,15-20,25,31,45H,14,21-24,26-27H2,1-4H3,(H,47,51)/t31-,56?/m0/s1
InChIKeyHEMKQJMLUHOVQP-PCDODYPISA-N
XLogP8.08
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate (CID 168750968) is tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate is [H]N=S(=O)(c1cnn2c1OC[C@@H](N(C)C(=O)OC(C)(C)C)C2)N(C(=O)Nc1c2c(c(F)c3c1CC3)CCC2)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate?
The InChIKey is HEMKQJMLUHOVQP-PCDODYPISA-N. The full InChI is InChI=1S/C43H45FN6O5S/c1-42(2,3)55-41(52)48(4)31-26-49-39(54-27-31)36(25-46-49)56(45,53)50(40(51)47-38-34-22-14-21-32(34)37(44)33-23-24-35(33)38)43(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30/h5-13,15-20,25,31,45H,14,21-24,26-27H2,1-4H3,(H,47,51)/t31-,56?/m0/s1.
What are the key properties of tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate?
tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate has a molecular weight of 776.94 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 168750968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).