tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate

C25H28FN5O4S — CID 70130185

About tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate

tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate (PubChem CID 70130185) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate
• PubChem CID: 70130185
• Molecular Formula: C25H28FN5O4S
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.18
• IUPAC Name: tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCSN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1
• InChI: InChI=1S/C25H28FN5O4S/c1-25(2,3)35-24(34)30-11-12-31(36-14-13-30)22-18-5-4-10-27-19(18)21(32)20(29-22)23(33)28-15-16-6-8-17(26)9-7-16/h4-10,32H,11-15H2,1-3H3,(H,28,33)
• InChIKey: KIZWTQPQDIQNSH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate?

The IUPAC name of tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate (CID 70130185) is tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate?

The canonical SMILES for tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate is CC(C)(C)OC(=O)N1CCSN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1.

What is the InChIKey of tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate?

The InChIKey is KIZWTQPQDIQNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-25(2,3)35-24(34)30-11-12-31(36-14-13-30)22-18-5-4-10-27-19(18)21(32)20(29-22)23(33)28-15-16-6-8-17(26)9-7-16/h4-10,32H,11-15H2,1-3H3,(H,28,33).

What are the key properties of tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate?

tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate is sourced from PubChem (CID 70130185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).