6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile

C16H17FN6O3S — CID 166838936

IUPAC6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile
SMILES[H]N=S1(=O)N[C@@H](CO)C=Cc2c1cn(C)c2C(O)Nc1cc(F)nc(C#N)c1
InChIInChI=1S/C16H17FN6O3S/c1-23-7-13-12(3-2-9(8-24)22-27(13,19)26)15(23)16(25)21-10-4-11(6-18)20-14(17)5-10/h2-5,7,9,16,24-25H,8H2,1H3,(H,20,21)(H2,19,22,26)/t9-,16?,27?/m1/s1
InChIKeySLTLUVIFGQSILF-UEXQJHNHSA-N
MW392.42 g/mol
LogP0.83
Rot. Bonds4

About 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile

6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile (PubChem CID 166838936) has the molecular formula C16H17FN6O3S and a molecular weight of 392.42 g/mol. Its IUPAC name is 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile
PubChem CID166838936
Molecular FormulaC16H17FN6O3S
Molecular Weight392.42 g/mol
Exact Mass392.11
IUPAC Name6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile
SMILES[H]N=S1(=O)N[C@@H](CO)C=Cc2c1cn(C)c2C(O)Nc1cc(F)nc(C#N)c1
InChIInChI=1S/C16H17FN6O3S/c1-23-7-13-12(3-2-9(8-24)22-27(13,19)26)15(23)16(25)21-10-4-11(6-18)20-14(17)5-10/h2-5,7,9,16,24-25H,8H2,1H3,(H,20,21)(H2,19,22,26)/t9-,16?,27?/m1/s1
InChIKeySLTLUVIFGQSILF-UEXQJHNHSA-N
XLogP0.83
TPSA147.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile (CID 166838936) is 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile is [H]N=S1(=O)N[C@@H](CO)C=Cc2c1cn(C)c2C(O)Nc1cc(F)nc(C#N)c1.
What is the InChIKey of 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile?
The InChIKey is SLTLUVIFGQSILF-UEXQJHNHSA-N. The full InChI is InChI=1S/C16H17FN6O3S/c1-23-7-13-12(3-2-9(8-24)22-27(13,19)26)15(23)16(25)21-10-4-11(6-18)20-14(17)5-10/h2-5,7,9,16,24-25H,8H2,1H3,(H,20,21)(H2,19,22,26)/t9-,16?,27?/m1/s1.
What are the key properties of 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile?
6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile has a molecular weight of 392.42 g/mol, XLogP of 0.83, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[[hydroxy-[(3R)-3-(hydroxymethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 166838936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).