3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione

C22H22FN3O3 — CID 53324643

IUPAC3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione
SMILES[3H]C([3H])(N1CCC(C(=O)c2ccc(F)cc2)CC1)C([3H])([3H])n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/i13T2,14T2
InChIKeyFPCCSQOGAWCVBH-PSQIVULCSA-N
MW403.47 g/mol
LogP2.42
Rot. Bonds5

About 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione (PubChem CID 53324643) has the molecular formula C22H22FN3O3 and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione
PubChem CID53324643
Molecular FormulaC22H22FN3O3
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione
SMILES[3H]C([3H])(N1CCC(C(=O)c2ccc(F)cc2)CC1)C([3H])([3H])n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/i13T2,14T2
InChIKeyFPCCSQOGAWCVBH-PSQIVULCSA-N
XLogP2.42
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione 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 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione (CID 53324643) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione is [3H]C([3H])(N1CCC(C(=O)c2ccc(F)cc2)CC1)C([3H])([3H])n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione?
The InChIKey is FPCCSQOGAWCVBH-PSQIVULCSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/i13T2,14T2.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione?
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione has a molecular weight of 403.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1,1,2,2-tetratritioethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 53324643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).