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

C27H25F2N5O4 — CID 169201096

IUPAC(3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[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)C2=O)C(=O)N1
InChIInChI=1S/C27H25F2N5O4/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/h1-4,9-10,21H,5-8,11-14H2,(H,30,32)(H,31,35,36)/t21-,26?/m0/s1
InChIKeyPHQKIZCUOOZENB-GVNKFJBHSA-N
MW521.52 g/mol
LogP2.50
Rot. Bonds3

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

(3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201096) has the molecular formula C27H25F2N5O4 and a molecular weight of 521.52 g/mol. Its IUPAC name is (3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
PubChem CID169201096
Molecular FormulaC27H25F2N5O4
Molecular Weight521.52 g/mol
Exact Mass521.19
IUPAC Name(3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[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)C2=O)C(=O)N1
InChIInChI=1S/C27H25F2N5O4/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/h1-4,9-10,21H,5-8,11-14H2,(H,30,32)(H,31,35,36)/t21-,26?/m0/s1
InChIKeyPHQKIZCUOOZENB-GVNKFJBHSA-N
XLogP2.50
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201096) is (3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[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)C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
The InChIKey is PHQKIZCUOOZENB-GVNKFJBHSA-N. The full InChI is InChI=1S/C27H25F2N5O4/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/h1-4,9-10,21H,5-8,11-14H2,(H,30,32)(H,31,35,36)/t21-,26?/m0/s1.
What are the key properties of (3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?
(3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 521.52 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3',3'-difluoro-1'-(1H-indazol-5-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).