1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone

C26H30FN5O5 — CID 11974215

IUPAC1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2cc(OC(C)C)c3c(Nc4c(F)ccc5c4OCO5)ncnc3c2)CC1
InChIInChI=1S/C26H30FN5O5/c1-16(2)37-22-13-18(34-11-10-31-6-8-32(9-7-31)17(3)33)12-20-23(22)26(29-14-28-20)30-24-19(27)4-5-21-25(24)36-15-35-21/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,28,29,30)
InChIKeyODKPHHJCMRKOPX-UHFFFAOYSA-N
MW511.55 g/mol
LogP3.57
Rot. Bonds8

About 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone

1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone (PubChem CID 11974215) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
PubChem CID11974215
Molecular FormulaC26H30FN5O5
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2cc(OC(C)C)c3c(Nc4c(F)ccc5c4OCO5)ncnc3c2)CC1
InChIInChI=1S/C26H30FN5O5/c1-16(2)37-22-13-18(34-11-10-31-6-8-32(9-7-31)17(3)33)12-20-23(22)26(29-14-28-20)30-24-19(27)4-5-21-25(24)36-15-35-21/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,28,29,30)
InChIKeyODKPHHJCMRKOPX-UHFFFAOYSA-N
XLogP3.57
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone (CID 11974215) is 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOc2cc(OC(C)C)c3c(Nc4c(F)ccc5c4OCO5)ncnc3c2)CC1.
What is the InChIKey of 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
The InChIKey is ODKPHHJCMRKOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-16(2)37-22-13-18(34-11-10-31-6-8-32(9-7-31)17(3)33)12-20-23(22)26(29-14-28-20)30-24-19(27)4-5-21-25(24)36-15-35-21/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,28,29,30).
What are the key properties of 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone?
1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone has a molecular weight of 511.55 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11974215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).