tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate

C25H36FN5O5 — CID 177289100

About tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate

tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate (PubChem CID 177289100) has the molecular formula C25H36FN5O5 and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
• PubChem CID: 177289100
• Molecular Formula: C25H36FN5O5
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.27
• IUPAC Name: tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
• SMILES: COC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CCCN(C(=O)OC(C)(C)C)C2)OC
• InChI: InChI=1S/C25H36FN5O5/c1-15-11-17(12-16(2)21(15)26)31-22(28-23(32)27-13-20(34-6)35-7)18-14-30(10-8-9-19(18)29-31)24(33)36-25(3,4)5/h11-12,20H,8-10,13-14H2,1-7H3,(H2,27,28,32)
• InChIKey: XQNUBPUXMOOPOP-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?

The IUPAC name of tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate (CID 177289100) is tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?

The canonical SMILES for tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate is COC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CCCN(C(=O)OC(C)(C)C)C2)OC.

What is the InChIKey of tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?

The InChIKey is XQNUBPUXMOOPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O5/c1-15-11-17(12-16(2)21(15)26)31-22(28-23(32)27-13-20(34-6)35-7)18-14-30(10-8-9-19(18)29-31)24(33)36-25(3,4)5/h11-12,20H,8-10,13-14H2,1-7H3,(H2,27,28,32).

What are the key properties of tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?

tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate is sourced from PubChem (CID 177289100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).