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

C37H47F2N7O6 — CID 170749242

IUPAC3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(COC7CCOCC7)nc6c5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C37H47F2N7O6/c38-28-19-25(40-30-2-4-34(47)43-36(30)48)1-3-32(28)46-15-13-45(14-16-46)12-11-44-9-5-24(6-10-44)22-51-27-20-29(39)35-31(21-27)41-33(42-37(35)49)23-52-26-7-17-50-18-8-26/h1,3,19-21,24,26,30,40H,2,4-18,22-23H2,(H,41,42,49)(H,43,47,48)
InChIKeyUCHOGZUEPRPBDE-UHFFFAOYSA-N
MW723.82 g/mol
LogP3.03
Rot. Bonds12

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

3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170749242) has the molecular formula C37H47F2N7O6 and a molecular weight of 723.82 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
PubChem CID170749242
Molecular FormulaC37H47F2N7O6
Molecular Weight723.82 g/mol
Exact Mass723.36
IUPAC Name3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(COC7CCOCC7)nc6c5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C37H47F2N7O6/c38-28-19-25(40-30-2-4-34(47)43-36(30)48)1-3-32(28)46-15-13-45(14-16-46)12-11-44-9-5-24(6-10-44)22-51-27-20-29(39)35-31(21-27)41-33(42-37(35)49)23-52-26-7-17-50-18-8-26/h1,3,19-21,24,26,30,40H,2,4-18,22-23H2,(H,41,42,49)(H,43,47,48)
InChIKeyUCHOGZUEPRPBDE-UHFFFAOYSA-N
XLogP3.03
TPSA141.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.82
LogP ≤ 53.03
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-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-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-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 170749242) is 3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCN(CCN4CCC(COc5cc(F)c6c(=O)[nH]c(COC7CCOCC7)nc6c5)CC4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is UCHOGZUEPRPBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F2N7O6/c38-28-19-25(40-30-2-4-34(47)43-36(30)48)1-3-32(28)46-15-13-45(14-16-46)12-11-44-9-5-24(6-10-44)22-51-27-20-29(39)35-31(21-27)41-33(42-37(35)49)23-52-26-7-17-50-18-8-26/h1,3,19-21,24,26,30,40H,2,4-18,22-23H2,(H,41,42,49)(H,43,47,48).
What are the key properties of 3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[4-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 723.82 g/mol, XLogP of 3.03, 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-[2-[4-[[5-fluoro-2-(oxan-4-yloxymethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170749242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).