4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C37H42FN5O7S — CID 170749177

IUPAC4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2ccc(/C=C/CN3CCC(COc4cc(F)c5c(=O)[nH]c(CSC6CCOCC6)nc5c4)CC3)cc2C1=O
InChIInChI=1S/C37H42FN5O7S/c1-39-33(45)7-5-25(20-44)43-36(47)28-6-4-23(17-29(28)37(43)48)3-2-12-42-13-8-24(9-14-42)21-50-26-18-30(38)34-31(19-26)40-32(41-35(34)46)22-51-27-10-15-49-16-11-27/h2-4,6,17-20,24-25,27H,5,7-16,21-22H2,1H3,(H,39,45)(H,40,41,46)/b3-2+
InChIKeyUFXAPHRSGRUMTD-NSCUHMNNSA-N
MW719.84 g/mol
LogP3.97
Rot. Bonds14

About 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 170749177) has the molecular formula C37H42FN5O7S and a molecular weight of 719.84 g/mol. Its IUPAC name is 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID170749177
Molecular FormulaC37H42FN5O7S
Molecular Weight719.84 g/mol
Exact Mass719.28
IUPAC Name4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2ccc(/C=C/CN3CCC(COc4cc(F)c5c(=O)[nH]c(CSC6CCOCC6)nc5c4)CC3)cc2C1=O
InChIInChI=1S/C37H42FN5O7S/c1-39-33(45)7-5-25(20-44)43-36(47)28-6-4-23(17-29(28)37(43)48)3-2-12-42-13-8-24(9-14-42)21-50-26-18-30(38)34-31(19-26)40-32(41-35(34)46)22-51-27-10-15-49-16-11-27/h2-4,6,17-20,24-25,27H,5,7-16,21-22H2,1H3,(H,39,45)(H,40,41,46)/b3-2+
InChIKeyUFXAPHRSGRUMTD-NSCUHMNNSA-N
XLogP3.97
TPSA151.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.84
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 170749177) is 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1C(=O)c2ccc(/C=C/CN3CCC(COc4cc(F)c5c(=O)[nH]c(CSC6CCOCC6)nc5c4)CC3)cc2C1=O.
What is the InChIKey of 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is UFXAPHRSGRUMTD-NSCUHMNNSA-N. The full InChI is InChI=1S/C37H42FN5O7S/c1-39-33(45)7-5-25(20-44)43-36(47)28-6-4-23(17-29(28)37(43)48)3-2-12-42-13-8-24(9-14-42)21-50-26-18-30(38)34-31(19-26)40-32(41-35(34)46)22-51-27-10-15-49-16-11-27/h2-4,6,17-20,24-25,27H,5,7-16,21-22H2,1H3,(H,39,45)(H,40,41,46)/b3-2+.
What are the key properties of 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 719.84 g/mol, XLogP of 3.97, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]prop-1-enyl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170749177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).