1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol

C17H21F2N5O3S — CID 166839015

About 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol

1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol (PubChem CID 166839015) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol.

Molecular Properties

• Compound Name: 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol
• PubChem CID: 166839015
• Molecular Formula: C17H21F2N5O3S
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.13
• IUPAC Name: 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol
• SMILES: [H]N=S1(=O)N[C@@H](C(=C)O)CCc2c1cn(C)c2C(O)Nc1ccnc(C(F)F)c1
• InChI: InChI=1S/C17H21F2N5O3S/c1-9(25)12-4-3-11-14(28(20,27)23-12)8-24(2)15(11)17(26)22-10-5-6-21-13(7-10)16(18)19/h5-8,12,16-17,25-26H,1,3-4H2,2H3,(H,21,22)(H2,20,23,27)/t12-,17?,28?/m1/s1
• InChIKey: SIYAOKACJFCFAA-YBXGIDOYSA-N
• XLogP: 2.76
• TPSA: 123.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol?

The IUPAC name of 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol (CID 166839015) is 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol.

What is the SMILES notation for 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol?

The canonical SMILES for 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol is [H]N=S1(=O)N[C@@H](C(=C)O)CCc2c1cn(C)c2C(O)Nc1ccnc(C(F)F)c1.

What is the InChIKey of 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol?

The InChIKey is SIYAOKACJFCFAA-YBXGIDOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c1-9(25)12-4-3-11-14(28(20,27)23-12)8-24(2)15(11)17(26)22-10-5-6-21-13(7-10)16(18)19/h5-8,12,16-17,25-26H,1,3-4H2,2H3,(H,21,22)(H2,20,23,27)/t12-,17?,28?/m1/s1.

What are the key properties of 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol?

1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol has a molecular weight of 413.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-6-[[[2-(difluoromethyl)-4-pyridinyl]amino]-hydroxymethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-3-yl]ethenol is sourced from PubChem (CID 166839015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).