2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide

C25H26FN5O3 — CID 23602318

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
SMILESO=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN5O3/c26-17-5-8-19(9-6-17)29-12-14-30(15-13-29)25(34)23(32)27-18-7-10-21-20(16-18)24(33)31-11-3-1-2-4-22(31)28-21/h5-10,16H,1-4,11-15H2,(H,27,32)
InChIKeyRXYYKIUGTNFEGY-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.55
Rot. Bonds2

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide

2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide (PubChem CID 23602318) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
PubChem CID23602318
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
SMILESO=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN5O3/c26-17-5-8-19(9-6-17)29-12-14-30(15-13-29)25(34)23(32)27-18-7-10-21-20(16-18)24(33)31-11-3-1-2-4-22(31)28-21/h5-10,16H,1-4,11-15H2,(H,27,32)
InChIKeyRXYYKIUGTNFEGY-UHFFFAOYSA-N
XLogP2.55
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide 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 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide (CID 23602318) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide is O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
The InChIKey is RXYYKIUGTNFEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c26-17-5-8-19(9-6-17)29-12-14-30(15-13-29)25(34)23(32)27-18-7-10-21-20(16-18)24(33)31-11-3-1-2-4-22(31)28-21/h5-10,16H,1-4,11-15H2,(H,27,32).
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide has a molecular weight of 463.51 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide is sourced from PubChem (CID 23602318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).