1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone

C27H25F3N6O2S — CID 171735238

About 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone

1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone (PubChem CID 171735238) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone
• PubChem CID: 171735238
• Molecular Formula: C27H25F3N6O2S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCCNCC3)sc2-c2cc3nnn(C(C)(C)CO)c3c(F)c2F)cc1F
• InChI: InChI=1S/C27H25F3N6O2S/c1-27(2,14-37)36-24-20(33-34-36)12-17(22(29)23(24)30)25-16(15-5-6-19(31-3)18(28)11-15)13-21(39-25)26(38)35-9-4-7-32-8-10-35/h5-6,11-13,32,37H,4,7-10,14H2,1-2H3
• InChIKey: NQEDUTGCAJCHRY-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 87.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone?

The IUPAC name of 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone (CID 171735238) is 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone.

What is the SMILES notation for 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone?

The canonical SMILES for 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCCNCC3)sc2-c2cc3nnn(C(C)(C)CO)c3c(F)c2F)cc1F.

What is the InChIKey of 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone?

The InChIKey is NQEDUTGCAJCHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c1-27(2,14-37)36-24-20(33-34-36)12-17(22(29)23(24)30)25-16(15-5-6-19(31-3)18(28)11-15)13-21(39-25)26(38)35-9-4-7-32-8-10-35/h5-6,11-13,32,37H,4,7-10,14H2,1-2H3.

What are the key properties of 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone?

1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone has a molecular weight of 554.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-diazepan-1-yl-[5-[6,7-difluoro-1-(1-hydroxy-2-methylpropan-2-yl)benzotriazol-5-yl]-4-(3-fluoro-4-isocyanophenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 171735238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).