4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide

C23H28FN5O2 — CID 170981311

IUPAC4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide
SMILESCCN1Cc2ccc(CN3CCN(c4ccc(C(=O)NC)cc4F)CC3)cc2NC1=O
InChIInChI=1S/C23H28FN5O2/c1-3-28-15-18-5-4-16(12-20(18)26-23(28)31)14-27-8-10-29(11-9-27)21-7-6-17(13-19(21)24)22(30)25-2/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyOXAXZWIYOSHEJI-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.87
Rot. Bonds5

About 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide

4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide (PubChem CID 170981311) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide
PubChem CID170981311
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide
SMILESCCN1Cc2ccc(CN3CCN(c4ccc(C(=O)NC)cc4F)CC3)cc2NC1=O
InChIInChI=1S/C23H28FN5O2/c1-3-28-15-18-5-4-16(12-20(18)26-23(28)31)14-27-8-10-29(11-9-27)21-7-6-17(13-19(21)24)22(30)25-2/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyOXAXZWIYOSHEJI-UHFFFAOYSA-N
XLogP2.87
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide 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 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide?
The IUPAC name of 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide (CID 170981311) is 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide is CCN1Cc2ccc(CN3CCN(c4ccc(C(=O)NC)cc4F)CC3)cc2NC1=O.
What is the InChIKey of 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide?
The InChIKey is OXAXZWIYOSHEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-3-28-15-18-5-4-16(12-20(18)26-23(28)31)14-27-8-10-29(11-9-27)21-7-6-17(13-19(21)24)22(30)25-2/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide?
4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide has a molecular weight of 425.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-ethyl-2-oxo-1,4-dihydroquinazolin-7-yl)methyl]piperazin-1-yl]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 170981311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).