tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate

C29H31FN4O4 — CID 58093403

About tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate

tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate (PubChem CID 58093403) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate
• PubChem CID: 58093403
• Molecular Formula: C29H31FN4O4
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.23
• IUPAC Name: tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate
• SMILES: Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C29H31FN4O4/c1-29(2,3)38-28(36)33-12-5-6-23-24-10-9-21(14-25(24)32(4)26(23)17-33)34-13-11-22(15-27(34)35)37-18-20-8-7-19(30)16-31-20/h7-11,13-16H,5-6,12,17-18H2,1-4H3
• InChIKey: KLDGNGNMITYDTH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 78.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate?

The IUPAC name of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate (CID 58093403) is tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate is Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate?

The InChIKey is KLDGNGNMITYDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-29(2,3)38-28(36)33-12-5-6-23-24-10-9-21(14-25(24)32(4)26(23)17-33)34-13-11-22(15-27(34)35)37-18-20-8-7-19(30)16-31-20/h7-11,13-16H,5-6,12,17-18H2,1-4H3.

What are the key properties of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate?

tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 58093403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).