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

C28H28FN3O6 — CID 93138681

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

(3S)-8-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93138681) has the molecular formula C28H28FN3O6 and a molecular weight of 521.55 g/mol. Its IUPAC name is (3S)-8-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-8-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93138681
• Molecular Formula: C28H28FN3O6
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.20
• IUPAC Name: (3S)-8-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: COc1cccc(C(=O)N2[C@H](C(=O)NCc3ccco3)COC23CCN(C(=O)c2cccc(F)c2)CC3)c1
• InChI: InChI=1S/C28H28FN3O6/c1-36-22-8-3-6-20(16-22)27(35)32-24(25(33)30-17-23-9-4-14-37-23)18-38-28(32)10-12-31(13-11-28)26(34)19-5-2-7-21(29)15-19/h2-9,14-16,24H,10-13,17-18H2,1H3,(H,30,33)/t24-/m0/s1
• InChIKey: KMURVQPOZIUARY-DEOSSOPVSA-N
• XLogP: 3.22
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-8-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93138681) is (3S)-8-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-8-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COc1cccc(C(=O)N2[C@H](C(=O)NCc3ccco3)COC23CCN(C(=O)c2cccc(F)c2)CC3)c1.

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

The InChIKey is KMURVQPOZIUARY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28FN3O6/c1-36-22-8-3-6-20(16-22)27(35)32-24(25(33)30-17-23-9-4-14-37-23)18-38-28(32)10-12-31(13-11-28)26(34)19-5-2-7-21(29)15-19/h2-9,14-16,24H,10-13,17-18H2,1H3,(H,30,33)/t24-/m0/s1.

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

(3S)-8-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 521.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93138681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).