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

C29H29FN4O4 — CID 93137687

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

(3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137687) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is (3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137687
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: (3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: Cc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccccn2)COC12CCN(C(=O)c1ccc(F)cc1)CC2
• InChI: InChI=1S/C29H29FN4O4/c1-20-6-2-3-8-24(20)28(37)34-25(26(35)32-18-23-7-4-5-15-31-23)19-38-29(34)13-16-33(17-14-29)27(36)21-9-11-22(30)12-10-21/h2-12,15,25H,13-14,16-19H2,1H3,(H,32,35)/t25-/m0/s1
• InChIKey: LPZZWVGVZVZPLN-VWLOTQADSA-N
• XLogP: 3.32
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137687) is (3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccccn2)COC12CCN(C(=O)c1ccc(F)cc1)CC2.

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

The InChIKey is LPZZWVGVZVZPLN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-20-6-2-3-8-24(20)28(37)34-25(26(35)32-18-23-7-4-5-15-31-23)19-38-29(34)13-16-33(17-14-29)27(36)21-9-11-22(30)12-10-21/h2-12,15,25H,13-14,16-19H2,1H3,(H,32,35)/t25-/m0/s1.

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

(3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 516.57 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).