tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate

C27H38FN5O5 — CID 177288555

About tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate

tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate (PubChem CID 177288555) has the molecular formula C27H38FN5O5 and a molecular weight of 531.63 g/mol. Its IUPAC name is tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
• PubChem CID: 177288555
• Molecular Formula: C27H38FN5O5
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.29
• IUPAC Name: tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
• SMILES: COC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CC1CCCC2N1C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C27H38FN5O5/c1-15-11-18(12-16(2)23(15)28)33-24(30-25(34)29-14-21(36-6)37-7)22-19(31-33)13-17-9-8-10-20(22)32(17)26(35)38-27(3,4)5/h11-12,17,20-21H,8-10,13-14H2,1-7H3,(H2,29,30,34)
• InChIKey: NDVGGROSWTWJLU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	4.76
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)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?

The IUPAC name of tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate (CID 177288555) is tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate.

What is the SMILES notation for tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?

The canonical SMILES for tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate is COC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CC1CCCC2N1C(=O)OC(C)(C)C)OC.

What is the InChIKey of tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?

The InChIKey is NDVGGROSWTWJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O5/c1-15-11-18(12-16(2)23(15)28)33-24(30-25(34)29-14-21(36-6)37-7)22-19(31-33)13-17-9-8-10-20(22)32(17)26(35)38-27(3,4)5/h11-12,17,20-21H,8-10,13-14H2,1-7H3,(H2,29,30,34).

What are the key properties of tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?

tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate has a molecular weight of 531.63 g/mol, XLogP of 4.76, 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)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate is sourced from PubChem (CID 177288555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).