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

C40H51F2N7O5S — CID 170749293

IUPAC3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CC(N5CCC(CCOc6cc(F)c7c(=O)[nH]c(CSC8CCOCC8)nc7c6)CC5)C4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C40H51F2N7O5S/c41-31-19-26(43-33-2-4-37(50)46-39(33)51)1-3-35(31)48-14-7-27(8-15-48)49-22-28(23-49)47-12-5-25(6-13-47)9-18-54-29-20-32(42)38-34(21-29)44-36(45-40(38)52)24-55-30-10-16-53-17-11-30/h1,3,19-21,25,27-28,30,33,43H,2,4-18,22-24H2,(H,44,45,52)(H,46,50,51)
InChIKeyJAVVBOKIBQLAHN-UHFFFAOYSA-N
MW779.95 g/mol
LogP4.66
Rot. Bonds12

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

3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170749293) has the molecular formula C40H51F2N7O5S and a molecular weight of 779.95 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID170749293
Molecular FormulaC40H51F2N7O5S
Molecular Weight779.95 g/mol
Exact Mass779.36
IUPAC Name3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CC(N5CCC(CCOc6cc(F)c7c(=O)[nH]c(CSC8CCOCC8)nc7c6)CC5)C4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C40H51F2N7O5S/c41-31-19-26(43-33-2-4-37(50)46-39(33)51)1-3-35(31)48-14-7-27(8-15-48)49-22-28(23-49)47-12-5-25(6-13-47)9-18-54-29-20-32(42)38-34(21-29)44-36(45-40(38)52)24-55-30-10-16-53-17-11-30/h1,3,19-21,25,27-28,30,33,43H,2,4-18,22-24H2,(H,44,45,52)(H,46,50,51)
InChIKeyJAVVBOKIBQLAHN-UHFFFAOYSA-N
XLogP4.66
TPSA132.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.95
LogP ≤ 54.66
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-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]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-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]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-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 170749293) is 3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]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-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]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-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCC(N4CC(N5CCC(CCOc6cc(F)c7c(=O)[nH]c(CSC8CCOCC8)nc7c6)CC5)C4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is JAVVBOKIBQLAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F2N7O5S/c41-31-19-26(43-33-2-4-37(50)46-39(33)51)1-3-35(31)48-14-7-27(8-15-48)49-22-28(23-49)47-12-5-25(6-13-47)9-18-54-29-20-32(42)38-34(21-29)44-36(45-40(38)52)24-55-30-10-16-53-17-11-30/h1,3,19-21,25,27-28,30,33,43H,2,4-18,22-24H2,(H,44,45,52)(H,46,50,51).
What are the key properties of 3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 779.95 g/mol, XLogP of 4.66, 12 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-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170749293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).