N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide

C47H54FN5O7 — CID 160601792

About N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide

N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide (PubChem CID 160601792) has the molecular formula C47H54FN5O7 and a molecular weight of 819.98 g/mol. Its IUPAC name is N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide
• PubChem CID: 160601792
• Molecular Formula: C47H54FN5O7
• Molecular Weight: 819.98 g/mol
• Exact Mass: 819.40
• IUPAC Name: N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide
• SMILES: C#Cc1c(C)cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC5(C4)CN(C4CC(Oc6ccc(C(=O)N[C@H]7CCC(=O)NC7=O)c(F)c6)C4)CCO5)cc3)C2(C)C)cc1C
• InChI: InChI=1S/C47H54FN5O7/c1-8-35-27(2)19-33(20-28(35)3)60-44-45(4,5)43(46(44,6)7)51-40(55)29-9-11-30(12-10-29)53-25-47(26-53)24-52(17-18-58-47)31-21-34(22-31)59-32-13-14-36(37(48)23-32)41(56)49-38-15-16-39(54)50-42(38)57/h1,9-14,19-20,23,31,34,38,43-44H,15-18,21-22,24-26H2,2-7H3,(H,49,56)(H,51,55)(H,50,54,57)/t31?,34?,38-,43?,44?/m0/s1
• InChIKey: LATTWRBTDBHPIQ-UCPMREMVSA-N
• XLogP: 5.07
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.98
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide?

The IUPAC name of N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide (CID 160601792) is N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide.

What is the SMILES notation for N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide?

The canonical SMILES for N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide is C#Cc1c(C)cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CC5(C4)CN(C4CC(Oc6ccc(C(=O)N[C@H]7CCC(=O)NC7=O)c(F)c6)C4)CCO5)cc3)C2(C)C)cc1C.

What is the InChIKey of N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide?

The InChIKey is LATTWRBTDBHPIQ-UCPMREMVSA-N. The full InChI is InChI=1S/C47H54FN5O7/c1-8-35-27(2)19-33(20-28(35)3)60-44-45(4,5)43(46(44,6)7)51-40(55)29-9-11-30(12-10-29)53-25-47(26-53)24-52(17-18-58-47)31-21-34(22-31)59-32-13-14-36(37(48)23-32)41(56)49-38-15-16-39(54)50-42(38)57/h1,9-14,19-20,23,31,34,38,43-44H,15-18,21-22,24-26H2,2-7H3,(H,49,56)(H,51,55)(H,50,54,57)/t31?,34?,38-,43?,44?/m0/s1.

What are the key properties of N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide?

N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide has a molecular weight of 819.98 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2,6-dioxopiperidin-3-yl]-4-[3-[2-[4-[[3-(4-ethynyl-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]cyclobutyl]oxy-2-fluorobenzamide is sourced from PubChem (CID 160601792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).