(2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide

C30H38FN5O3 — CID 146317446

About (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 146317446) has the molecular formula C30H38FN5O3 and a molecular weight of 535.66 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 146317446
• Molecular Formula: C30H38FN5O3
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.30
• IUPAC Name: (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCN1CCC2(CC1)C[C@@H]2C(=O)NC(C)(CCCCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)[nH]1
• InChI: InChI=1S/C30H38FN5O3/c1-3-36-16-14-30(15-17-36)19-22(30)27(38)34-29(2,13-8-4-5-11-26(37)24-12-18-39-35-24)28-32-20-25(33-28)21-9-6-7-10-23(21)31/h6-7,9-10,12,18,20,22H,3-5,8,11,13-17,19H2,1-2H3,(H,32,33)(H,34,38)/t22-,29?/m1/s1
• InChIKey: SCGYNYNZVFVIFE-DMDVIOLWSA-N
• XLogP: 5.49
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide (CID 146317446) is (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide is CCN1CCC2(CC1)C[C@@H]2C(=O)NC(C)(CCCCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)[nH]1.

What is the InChIKey of (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is SCGYNYNZVFVIFE-DMDVIOLWSA-N. The full InChI is InChI=1S/C30H38FN5O3/c1-3-36-16-14-30(15-17-36)19-22(30)27(38)34-29(2,13-8-4-5-11-26(37)24-12-18-39-35-24)28-32-20-25(33-28)21-9-6-7-10-23(21)31/h6-7,9-10,12,18,20,22H,3-5,8,11,13-17,19H2,1-2H3,(H,32,33)(H,34,38)/t22-,29?/m1/s1.

What are the key properties of (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 535.66 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-ethyl-N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 146317446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).