tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C27H29FN4O3 — CID 118382503

About tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 118382503) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 118382503
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CN(CCc3nc4ccc(-c5c[nH]c6cc(F)ccc56)cc4o3)C2)C1
• InChI: InChI=1S/C27H29FN4O3/c1-26(2,3)35-25(33)32-15-27(16-32)13-31(14-27)9-8-24-30-21-7-4-17(10-23(21)34-24)20-12-29-22-11-18(28)5-6-19(20)22/h4-7,10-12,29H,8-9,13-16H2,1-3H3
• InChIKey: VDBCYRBFTQCBMG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 74.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 118382503) is tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CN(CCc3nc4ccc(-c5c[nH]c6cc(F)ccc56)cc4o3)C2)C1.

What is the InChIKey of tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is VDBCYRBFTQCBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-26(2,3)35-25(33)32-15-27(16-32)13-31(14-27)9-8-24-30-21-7-4-17(10-23(21)34-24)20-12-29-22-11-18(28)5-6-19(20)22/h4-7,10-12,29H,8-9,13-16H2,1-3H3.

What are the key properties of tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 118382503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).