(5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one

C17H22FN3O3S — CID 70861089

IUPAC(5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one
SMILESN[C@]12C[C@H]1/C=C\CCCCCNc1ccc(F)cc1S(=O)(=O)NC2=O
InChIInChI=1S/C17H22FN3O3S/c18-13-7-8-14-15(10-13)25(23,24)21-16(22)17(19)11-12(17)6-4-2-1-3-5-9-20-14/h4,6-8,10,12,20H,1-3,5,9,11,19H2,(H,21,22)/b6-4-/t12-,17-/m1/s1
InChIKeyJJDDCZLDMGEEAS-IFVOFZGESA-N
MW367.45 g/mol
LogP1.89
Rot. Bonds

About (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one

(5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one (PubChem CID 70861089) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one.

Molecular Properties

Compound Name(5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one
PubChem CID70861089
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name(5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one
SMILESN[C@]12C[C@H]1/C=C\CCCCCNc1ccc(F)cc1S(=O)(=O)NC2=O
InChIInChI=1S/C17H22FN3O3S/c18-13-7-8-14-15(10-13)25(23,24)21-16(22)17(19)11-12(17)6-4-2-1-3-5-9-20-14/h4,6-8,10,12,20H,1-3,5,9,11,19H2,(H,21,22)/b6-4-/t12-,17-/m1/s1
InChIKeyJJDDCZLDMGEEAS-IFVOFZGESA-N
XLogP1.89
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one?
The IUPAC name of (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one (CID 70861089) is (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one.
What is the SMILES notation for (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one?
The canonical SMILES for (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one is N[C@]12C[C@H]1/C=C\CCCCCNc1ccc(F)cc1S(=O)(=O)NC2=O.
What is the InChIKey of (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one?
The InChIKey is JJDDCZLDMGEEAS-IFVOFZGESA-N. The full InChI is InChI=1S/C17H22FN3O3S/c18-13-7-8-14-15(10-13)25(23,24)21-16(22)17(19)11-12(17)6-4-2-1-3-5-9-20-14/h4,6-8,10,12,20H,1-3,5,9,11,19H2,(H,21,22)/b6-4-/t12-,17-/m1/s1.
What are the key properties of (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one?
(5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one has a molecular weight of 367.45 g/mol, XLogP of 1.89, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8Z)-5-amino-19-fluoro-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(16),8,17,19-tetraen-4-one is sourced from PubChem (CID 70861089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).