N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide

C48H55FN10O5S — CID 172513923

IUPACN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C48H55FN10O5S/c1-30-44(50)48(29-64-30)13-17-58(18-14-48)41-26-52-43(27-51-41)65-36-4-2-3-33(25-36)53-45(61)31-5-8-39(38(49)24-31)57-15-11-34(12-16-57)55-19-21-56(22-20-55)35-6-7-37-32(23-35)28-59(47(37)63)40-9-10-42(60)54-46(40)62/h2-8,23-27,30,34,40,44H,9-22,28-29,50H2,1H3,(H,53,61)(H,54,60,62)/t30-,40?,44+/m0/s1
InChIKeyBISSGJKMUZYKSX-ZGZLOIOBSA-N
MW903.10 g/mol
LogP4.90
Rot. Bonds9

About N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide (PubChem CID 172513923) has the molecular formula C48H55FN10O5S and a molecular weight of 903.10 g/mol. Its IUPAC name is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide
PubChem CID172513923
Molecular FormulaC48H55FN10O5S
Molecular Weight903.10 g/mol
Exact Mass902.41
IUPAC NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C48H55FN10O5S/c1-30-44(50)48(29-64-30)13-17-58(18-14-48)41-26-52-43(27-51-41)65-36-4-2-3-33(25-36)53-45(61)31-5-8-39(38(49)24-31)57-15-11-34(12-16-57)55-19-21-56(22-20-55)35-6-7-37-32(23-35)28-59(47(37)63)40-9-10-42(60)54-46(40)62/h2-8,23-27,30,34,40,44H,9-22,28-29,50H2,1H3,(H,53,61)(H,54,60,62)/t30-,40?,44+/m0/s1
InChIKeyBISSGJKMUZYKSX-ZGZLOIOBSA-N
XLogP4.90
TPSA169.57 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.10
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide?
The IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide (CID 172513923) is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N.
What is the InChIKey of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide?
The InChIKey is BISSGJKMUZYKSX-ZGZLOIOBSA-N. The full InChI is InChI=1S/C48H55FN10O5S/c1-30-44(50)48(29-64-30)13-17-58(18-14-48)41-26-52-43(27-51-41)65-36-4-2-3-33(25-36)53-45(61)31-5-8-39(38(49)24-31)57-15-11-34(12-16-57)55-19-21-56(22-20-55)35-6-7-37-32(23-35)28-59(47(37)63)40-9-10-42(60)54-46(40)62/h2-8,23-27,30,34,40,44H,9-22,28-29,50H2,1H3,(H,53,61)(H,54,60,62)/t30-,40?,44+/m0/s1.
What are the key properties of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide?
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide has a molecular weight of 903.10 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 172513923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).