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

C29H29FN4O4 — CID 93137510

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

(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137510) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137510
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: Cc1cccc(C(=O)N2[C@@H](C(=O)NCc3cccnc3)COC23CCN(C(=O)c2cccc(F)c2)CC3)c1
• InChI: InChI=1S/C29H29FN4O4/c1-20-5-2-7-22(15-20)28(37)34-25(26(35)32-18-21-6-4-12-31-17-21)19-38-29(34)10-13-33(14-11-29)27(36)23-8-3-9-24(30)16-23/h2-9,12,15-17,25H,10-11,13-14,18-19H2,1H3,(H,32,35)/t25-/m1/s1
• InChIKey: AWYQXQHAVUHGQY-RUZDIDTESA-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 (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137510) is (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1cccc(C(=O)N2[C@@H](C(=O)NCc3cccnc3)COC23CCN(C(=O)c2cccc(F)c2)CC3)c1.

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

The InChIKey is AWYQXQHAVUHGQY-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-20-5-2-7-22(15-20)28(37)34-25(26(35)32-18-21-6-4-12-31-17-21)19-38-29(34)10-13-33(14-11-29)27(36)23-8-3-9-24(30)16-23/h2-9,12,15-17,25H,10-11,13-14,18-19H2,1H3,(H,32,35)/t25-/m1/s1.

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

(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-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 (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).