Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C₂₇H₃₄FN₅O₃ — CID 175627564

About Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 175627564) has the molecular formula C₂₇H₃₄FN₅O₃ and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 175627564
• Molecular Formula: C₂₇H₃₄FN₅O₃
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.26
• IUPAC Name: ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4ccc5c(c4)OCCN5)CC3)C2)C1
• InChI: InChI=1S/C27H34FN5O3/c1-2-35-26(34)33-17-27(18-33)6-5-21(15-27)31-8-10-32(11-9-31)25-22(14-20(28)16-30-25)19-3-4-23-24(13-19)36-12-7-29-23/h3-4,13-14,16,21,29H,2,5-12,15,17-18H2,1H3/t21-/m1/s1
• InChIKey: GBZHDUITHIMEQY-OAQYLSRUSA-N
• XLogP: 3.83
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 175627564) is ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncc(F)cc4-c4ccc5c(c4)OCCN5)CC3)C2)C1.

What is the InChIKey of Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is GBZHDUITHIMEQY-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-2-35-26(34)33-17-27(18-33)6-5-21(15-27)31-8-10-32(11-9-31)25-22(14-20(28)16-30-25)19-3-4-23-24(13-19)36-12-7-29-23/h3-4,13-14,16,21,29H,2,5-12,15,17-18H2,1H3/t21-/m1/s1.

What are the key properties of Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (6R)-6-[4-[3-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 175627564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175627564 — identifiers, structure, computed properties (public domain)

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