3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione

C39H49F2N7O5S — CID 170777731

IUPAC3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CC(N5CCC(SCc6nc7cc(OCC8CCOCC8)cc(F)c7c(=O)[nH]6)CC5)C4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C39H49F2N7O5S/c40-30-17-25(42-32-2-4-36(49)45-38(32)50)1-3-34(30)47-11-5-26(6-12-47)48-20-27(21-48)46-13-7-29(8-14-46)54-23-35-43-33-19-28(18-31(41)37(33)39(51)44-35)53-22-24-9-15-52-16-10-24/h1,3,17-19,24,26-27,29,32,42H,2,4-16,20-23H2,(H,43,44,51)(H,45,49,50)
InChIKeyOXZPSZIUTVFPPU-UHFFFAOYSA-N
MW765.93 g/mol
LogP4.27
Rot. Bonds11

About 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170777731) has the molecular formula C39H49F2N7O5S and a molecular weight of 765.93 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID170777731
Molecular FormulaC39H49F2N7O5S
Molecular Weight765.93 g/mol
Exact Mass765.35
IUPAC Name3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CC(N5CCC(SCc6nc7cc(OCC8CCOCC8)cc(F)c7c(=O)[nH]6)CC5)C4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C39H49F2N7O5S/c40-30-17-25(42-32-2-4-36(49)45-38(32)50)1-3-34(30)47-11-5-26(6-12-47)48-20-27(21-48)46-13-7-29(8-14-46)54-23-35-43-33-19-28(18-31(41)37(33)39(51)44-35)53-22-24-9-15-52-16-10-24/h1,3,17-19,24,26-27,29,32,42H,2,4-16,20-23H2,(H,43,44,51)(H,45,49,50)
InChIKeyOXZPSZIUTVFPPU-UHFFFAOYSA-N
XLogP4.27
TPSA132.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.93
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 170777731) is 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCC(N4CC(N5CCC(SCc6nc7cc(OCC8CCOCC8)cc(F)c7c(=O)[nH]6)CC5)C4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is OXZPSZIUTVFPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F2N7O5S/c40-30-17-25(42-32-2-4-36(49)45-38(32)50)1-3-34(30)47-11-5-26(6-12-47)48-20-27(21-48)46-13-7-29(8-14-46)54-23-35-43-33-19-28(18-31(41)37(33)39(51)44-35)53-22-24-9-15-52-16-10-24/h1,3,17-19,24,26-27,29,32,42H,2,4-16,20-23H2,(H,43,44,51)(H,45,49,50).
What are the key properties of 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 765.93 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170777731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).