2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide

C33H31F2N7O6S — CID 150954415

IUPAC2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)NN4C(=O)C=CSC4c4ccc(F)cc4)cc3F)ncnc2cc1OC1CCN(CC(N)=O)CC1
InChIInChI=1S/C33H31F2N7O6S/c1-46-27-15-23-25(16-28(27)47-22-8-11-41(12-9-22)17-29(36)43)37-18-38-31(23)48-26-7-6-21(14-24(26)35)39-33(45)40-42-30(44)10-13-49-32(42)19-2-4-20(34)5-3-19/h2-7,10,13-16,18,22,32H,8-9,11-12,17H2,1H3,(H2,36,43)(H2,39,40,45)
InChIKeyLKTXMXLFLPCEKB-UHFFFAOYSA-N
MW691.72 g/mol
LogP4.86
Rot. Bonds10

About 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide

2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide (PubChem CID 150954415) has the molecular formula C33H31F2N7O6S and a molecular weight of 691.72 g/mol. Its IUPAC name is 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide
PubChem CID150954415
Molecular FormulaC33H31F2N7O6S
Molecular Weight691.72 g/mol
Exact Mass691.20
IUPAC Name2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)NN4C(=O)C=CSC4c4ccc(F)cc4)cc3F)ncnc2cc1OC1CCN(CC(N)=O)CC1
InChIInChI=1S/C33H31F2N7O6S/c1-46-27-15-23-25(16-28(27)47-22-8-11-41(12-9-22)17-29(36)43)37-18-38-31(23)48-26-7-6-21(14-24(26)35)39-33(45)40-42-30(44)10-13-49-32(42)19-2-4-20(34)5-3-19/h2-7,10,13-16,18,22,32H,8-9,11-12,17H2,1H3,(H2,36,43)(H2,39,40,45)
InChIKeyLKTXMXLFLPCEKB-UHFFFAOYSA-N
XLogP4.86
TPSA161.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.72
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide (CID 150954415) is 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide is COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)C=CSC4c4ccc(F)cc4)cc3F)ncnc2cc1OC1CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide?
The InChIKey is LKTXMXLFLPCEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O6S/c1-46-27-15-23-25(16-28(27)47-22-8-11-41(12-9-22)17-29(36)43)37-18-38-31(23)48-26-7-6-21(14-24(26)35)39-33(45)40-42-30(44)10-13-49-32(42)19-2-4-20(34)5-3-19/h2-7,10,13-16,18,22,32H,8-9,11-12,17H2,1H3,(H2,36,43)(H2,39,40,45).
What are the key properties of 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide?
2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide has a molecular weight of 691.72 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-4-oxo-2H-1,3-thiazin-3-yl]carbamoylamino]phenoxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]acetamide is sourced from PubChem (CID 150954415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).