2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile

C27H26FN5O2S — CID 146608272

About 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile

2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile (PubChem CID 146608272) has the molecular formula C27H26FN5O2S and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile
• PubChem CID: 146608272
• Molecular Formula: C27H26FN5O2S
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.18
• IUPAC Name: 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile
• SMILES: [H]N=S1(=O)N[C@H](Cc2ccc3ccccc3c2)CCc2c1cn(C)c2C(O)Nc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C27H26FN5O2S/c1-33-16-25-23(26(33)27(34)31-21-9-11-24(28)20(14-21)15-29)10-8-22(32-36(25,30)35)13-17-6-7-18-4-2-3-5-19(18)12-17/h2-7,9,11-12,14,16,22,27,31,34H,8,10,13H2,1H3,(H2,30,32,35)/t22-,27?,36?/m0/s1
• InChIKey: IFLKVHGYBKTYFO-FYQRTBEISA-N
• XLogP: 4.76
• TPSA: 113.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile?

The IUPAC name of 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile (CID 146608272) is 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile.

What is the SMILES notation for 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile?

The canonical SMILES for 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile is [H]N=S1(=O)N[C@H](Cc2ccc3ccccc3c2)CCc2c1cn(C)c2C(O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile?

The InChIKey is IFLKVHGYBKTYFO-FYQRTBEISA-N. The full InChI is InChI=1S/C27H26FN5O2S/c1-33-16-25-23(26(33)27(34)31-21-9-11-24(28)20(14-21)15-29)10-8-22(32-36(25,30)35)13-17-6-7-18-4-2-3-5-19(18)12-17/h2-7,9,11-12,14,16,22,27,31,34H,8,10,13H2,1H3,(H2,30,32,35)/t22-,27?,36?/m0/s1.

What are the key properties of 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile?

2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile has a molecular weight of 503.60 g/mol, XLogP of 4.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[hydroxy-[(3S)-1-imino-7-methyl-3-(naphthalen-2-ylmethyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepin-6-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 146608272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).