3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione

C35H43FN6O5S — CID 170749604

IUPAC3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc3c(c2)CN(CCN2CCC(COc4cc(F)c5c(=O)[nH]c(CSC6CCOCC6)nc5c4)CC2)C3)C(=O)N1
InChIInChI=1S/C35H43FN6O5S/c36-28-16-26(17-30-33(28)35(45)39-31(38-30)21-48-27-7-13-46-14-8-27)47-20-22-5-9-41(10-6-22)11-12-42-18-23-1-2-25(15-24(23)19-42)37-29-3-4-32(43)40-34(29)44/h1-2,15-17,22,27,29,37H,3-14,18-21H2,(H,38,39,45)(H,40,43,44)
InChIKeyOLBFZXFOLMSSSN-UHFFFAOYSA-N
MW678.83 g/mol
LogP3.80
Rot. Bonds11

About 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione

3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione (PubChem CID 170749604) has the molecular formula C35H43FN6O5S and a molecular weight of 678.83 g/mol. Its IUPAC name is 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione
PubChem CID170749604
Molecular FormulaC35H43FN6O5S
Molecular Weight678.83 g/mol
Exact Mass678.30
IUPAC Name3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc3c(c2)CN(CCN2CCC(COc4cc(F)c5c(=O)[nH]c(CSC6CCOCC6)nc5c4)CC2)C3)C(=O)N1
InChIInChI=1S/C35H43FN6O5S/c36-28-16-26(17-30-33(28)35(45)39-31(38-30)21-48-27-7-13-46-14-8-27)47-20-22-5-9-41(10-6-22)11-12-42-18-23-1-2-25(15-24(23)19-42)37-29-3-4-32(43)40-34(29)44/h1-2,15-17,22,27,29,37H,3-14,18-21H2,(H,38,39,45)(H,40,43,44)
InChIKeyOLBFZXFOLMSSSN-UHFFFAOYSA-N
XLogP3.80
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.83
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione?
The IUPAC name of 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione (CID 170749604) is 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione?
The canonical SMILES for 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione is O=C1CCC(Nc2ccc3c(c2)CN(CCN2CCC(COc4cc(F)c5c(=O)[nH]c(CSC6CCOCC6)nc5c4)CC2)C3)C(=O)N1.
What is the InChIKey of 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione?
The InChIKey is OLBFZXFOLMSSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN6O5S/c36-28-16-26(17-30-33(28)35(45)39-31(38-30)21-48-27-7-13-46-14-8-27)47-20-22-5-9-41(10-6-22)11-12-42-18-23-1-2-25(15-24(23)19-42)37-29-3-4-32(43)40-34(29)44/h1-2,15-17,22,27,29,37H,3-14,18-21H2,(H,38,39,45)(H,40,43,44).
What are the key properties of 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione?
3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione has a molecular weight of 678.83 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]-1,3-dihydroisoindol-5-yl]amino]piperidine-2,6-dione is sourced from PubChem (CID 170749604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).