[(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate

C14H13F2N5O7S — CID 90422878

IUPAC[(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@@H]1c2ncccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CC1(F)F
InChIInChI=1S/C14H13F2N5O7S/c15-14(16)4-7(14)11(22)18-19-12(23)10-9-6(2-1-3-17-9)8-5-20(10)13(24)21(8)28-29(25,26)27/h1-3,7-8,10H,4-5H2,(H,18,22)(H,19,23)(H,25,26,27)/t7?,8-,10-/m0/s1
InChIKeyYXMRYIJTEHLQHY-CFGJQEBVSA-N
MW433.35 g/mol
LogP-0.55
Rot. Bonds4

About [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate

[(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate (PubChem CID 90422878) has the molecular formula C14H13F2N5O7S and a molecular weight of 433.35 g/mol. Its IUPAC name is [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate
PubChem CID90422878
Molecular FormulaC14H13F2N5O7S
Molecular Weight433.35 g/mol
Exact Mass433.05
IUPAC Name[(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@@H]1c2ncccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CC1(F)F
InChIInChI=1S/C14H13F2N5O7S/c15-14(16)4-7(14)11(22)18-19-12(23)10-9-6(2-1-3-17-9)8-5-20(10)13(24)21(8)28-29(25,26)27/h1-3,7-8,10H,4-5H2,(H,18,22)(H,19,23)(H,25,26,27)/t7?,8-,10-/m0/s1
InChIKeyYXMRYIJTEHLQHY-CFGJQEBVSA-N
XLogP-0.55
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate?
The IUPAC name of [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate (CID 90422878) is [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate.
What is the SMILES notation for [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate?
The canonical SMILES for [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate is O=C(NNC(=O)[C@@H]1c2ncccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CC1(F)F.
What is the InChIKey of [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate?
The InChIKey is YXMRYIJTEHLQHY-CFGJQEBVSA-N. The full InChI is InChI=1S/C14H13F2N5O7S/c15-14(16)4-7(14)11(22)18-19-12(23)10-9-6(2-1-3-17-9)8-5-20(10)13(24)21(8)28-29(25,26)27/h1-3,7-8,10H,4-5H2,(H,18,22)(H,19,23)(H,25,26,27)/t7?,8-,10-/m0/s1.
What are the key properties of [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate?
[(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate has a molecular weight of 433.35 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-8-[[(2,2-difluorocyclopropanecarbonyl)amino]carbamoyl]-10-oxo-6,9,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl] hydrogen sulfate is sourced from PubChem (CID 90422878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).