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

C43H55F2N7O6 — CID 170749099

IUPAC3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(C(=O)N4CCC(N5CCC(COc6cc(F)c7c(=O)[nH]c(CCC8CCOCC8)nc7c6)CC5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C43H55F2N7O6/c44-33-23-30(46-35-3-6-39(53)49-41(35)54)2-4-37(33)51-17-9-29(10-18-51)43(56)52-19-11-31(12-20-52)50-15-7-28(8-16-50)26-58-32-24-34(45)40-36(25-32)47-38(48-42(40)55)5-1-27-13-21-57-22-14-27/h2,4,23-25,27-29,31,35,46H,1,3,5-22,26H2,(H,47,48,55)(H,49,53,54)
InChIKeyPKNOZHPVKVJJPU-UHFFFAOYSA-N
MW803.95 g/mol
LogP4.78
Rot. Bonds11

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

3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170749099) has the molecular formula C43H55F2N7O6 and a molecular weight of 803.95 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID170749099
Molecular FormulaC43H55F2N7O6
Molecular Weight803.95 g/mol
Exact Mass803.42
IUPAC Name3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(C(=O)N4CCC(N5CCC(COc6cc(F)c7c(=O)[nH]c(CCC8CCOCC8)nc7c6)CC5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C43H55F2N7O6/c44-33-23-30(46-35-3-6-39(53)49-41(35)54)2-4-37(33)51-17-9-29(10-18-51)43(56)52-19-11-31(12-20-52)50-15-7-28(8-16-50)26-58-32-24-34(45)40-36(25-32)47-38(48-42(40)55)5-1-27-13-21-57-22-14-27/h2,4,23-25,27-29,31,35,46H,1,3,5-22,26H2,(H,47,48,55)(H,49,53,54)
InChIKeyPKNOZHPVKVJJPU-UHFFFAOYSA-N
XLogP4.78
TPSA149.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.95
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]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-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 170749099) is 3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCC(C(=O)N4CCC(N5CCC(COc6cc(F)c7c(=O)[nH]c(CCC8CCOCC8)nc7c6)CC5)CC4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is PKNOZHPVKVJJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55F2N7O6/c44-33-23-30(46-35-3-6-39(53)49-41(35)54)2-4-37(33)51-17-9-29(10-18-51)43(56)52-19-11-31(12-20-52)50-15-7-28(8-16-50)26-58-32-24-34(45)40-36(25-32)47-38(48-42(40)55)5-1-27-13-21-57-22-14-27/h2,4,23-25,27-29,31,35,46H,1,3,5-22,26H2,(H,47,48,55)(H,49,53,54).
What are the key properties of 3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 803.95 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-[4-[4-[[5-fluoro-2-[2-(oxan-4-yl)ethyl]-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170749099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).