3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C36H45F2N7O4 — CID 170749669

IUPAC3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(CC7CCC7)nc6c5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C36H45F2N7O4/c37-27-19-25(39-29-5-7-33(46)42-35(29)47)4-6-31(27)45-16-14-44(15-17-45)13-12-43-10-8-24(9-11-43)22-49-26-20-28(38)34-30(21-26)40-32(41-36(34)48)18-23-2-1-3-23/h4,6,19-21,23-24,29,39H,1-3,5,7-18,22H2,(H,40,41,48)(H,42,46,47)
InChIKeyANIJFJKLVSUYIS-UHFFFAOYSA-N
MW677.80 g/mol
LogP3.67
Rot. Bonds11

About 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 170749669) has the molecular formula C36H45F2N7O4 and a molecular weight of 677.80 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID170749669
Molecular FormulaC36H45F2N7O4
Molecular Weight677.80 g/mol
Exact Mass677.35
IUPAC Name3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(CC7CCC7)nc6c5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C36H45F2N7O4/c37-27-19-25(39-29-5-7-33(46)42-35(29)47)4-6-31(27)45-16-14-44(15-17-45)13-12-43-10-8-24(9-11-43)22-49-26-20-28(38)34-30(21-26)40-32(41-36(34)48)18-23-2-1-3-23/h4,6,19-21,23-24,29,39H,1-3,5,7-18,22H2,(H,40,41,48)(H,42,46,47)
InChIKeyANIJFJKLVSUYIS-UHFFFAOYSA-N
XLogP3.67
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.80
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 170749669) is 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(CC7CCC7)nc6c5)CC4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is ANIJFJKLVSUYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F2N7O4/c37-27-19-25(39-29-5-7-33(46)42-35(29)47)4-6-31(27)45-16-14-44(15-17-45)13-12-43-10-8-24(9-11-43)22-49-26-20-28(38)34-30(21-26)40-32(41-36(34)48)18-23-2-1-3-23/h4,6,19-21,23-24,29,39H,1-3,5,7-18,22H2,(H,40,41,48)(H,42,46,47).
What are the key properties of 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 677.80 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[[2-(cyclobutylmethyl)-5-fluoro-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 170749669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).