(3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C27H27F2N5O4 — CID 170281029

IUPAC(3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4ccc5[nH]ncc5c4)CC3(F)F)C2O)C(=O)N1
InChIInChI=1S/C27H27F2N5O4/c28-27(29)13-33(11-15-1-4-20-16(9-15)10-30-32-20)8-7-26(27)14-38-23-18-12-34(21-5-6-22(35)31-24(21)36)25(37)17(18)2-3-19(23)26/h1-4,9-10,21,25,37H,5-8,11-14H2,(H,30,32)(H,31,35,36)/t21-,25?,26?/m0/s1
InChIKeyVGVPWFLCGOIMCJ-PMWKKSSLSA-N
MW523.54 g/mol
LogP2.35
Rot. Bonds3

About (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170281029) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
PubChem CID170281029
Molecular FormulaC27H27F2N5O4
Molecular Weight523.54 g/mol
Exact Mass523.20
IUPAC Name(3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4ccc5[nH]ncc5c4)CC3(F)F)C2O)C(=O)N1
InChIInChI=1S/C27H27F2N5O4/c28-27(29)13-33(11-15-1-4-20-16(9-15)10-30-32-20)8-7-26(27)14-38-23-18-12-34(21-5-6-22(35)31-24(21)36)25(37)17(18)2-3-19(23)26/h1-4,9-10,21,25,37H,5-8,11-14H2,(H,30,32)(H,31,35,36)/t21-,25?,26?/m0/s1
InChIKeyVGVPWFLCGOIMCJ-PMWKKSSLSA-N
XLogP2.35
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170281029) is (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4ccc5[nH]ncc5c4)CC3(F)F)C2O)C(=O)N1.
What is the InChIKey of (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The InChIKey is VGVPWFLCGOIMCJ-PMWKKSSLSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c28-27(29)13-33(11-15-1-4-20-16(9-15)10-30-32-20)8-7-26(27)14-38-23-18-12-34(21-5-6-22(35)31-24(21)36)25(37)17(18)2-3-19(23)26/h1-4,9-10,21,25,37H,5-8,11-14H2,(H,30,32)(H,31,35,36)/t21-,25?,26?/m0/s1.
What are the key properties of (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
(3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 523.54 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3',3'-difluoro-6-hydroxy-1'-(1H-indazol-5-ylmethyl)spiro[6,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170281029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).