4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C28H27FN4O4 — CID 42820917

About 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 42820917) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 42820917
• Molecular Formula: C28H27FN4O4
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.20
• IUPAC Name: 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: O=C(NCc1ccncc1)C1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccccc1
• InChI: InChI=1S/C28H27FN4O4/c29-23-9-5-4-8-22(23)27(36)32-16-12-28(13-17-32)33(26(35)21-6-2-1-3-7-21)24(19-37-28)25(34)31-18-20-10-14-30-15-11-20/h1-11,14-15,24H,12-13,16-19H2,(H,31,34)
• InChIKey: WAVDGONPRXXVDR-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 42820917) is 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NCc1ccncc1)C1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccccc1.

What is the InChIKey of 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is WAVDGONPRXXVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c29-23-9-5-4-8-22(23)27(36)32-16-12-28(13-17-32)33(26(35)21-6-2-1-3-7-21)24(19-37-28)25(34)31-18-20-10-14-30-15-11-20/h1-11,14-15,24H,12-13,16-19H2,(H,31,34).

What are the key properties of 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 42820917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).