2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide

C28H26FN3O4 — CID 12005191

IUPAC2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1)NCC1CCCO1
InChIInChI=1S/C28H26FN3O4/c29-21-11-7-20(8-12-21)18-31-25-6-2-1-5-24(25)27(34)32(28(31)35)22-13-9-19(10-14-22)16-26(33)30-17-23-4-3-15-36-23/h1-2,5-14,23H,3-4,15-18H2,(H,30,33)
InChIKeyPXDGPOSWEHASQU-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.18
Rot. Bonds7

About 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 12005191) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID12005191
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1)NCC1CCCO1
InChIInChI=1S/C28H26FN3O4/c29-21-11-7-20(8-12-21)18-31-25-6-2-1-5-24(25)27(34)32(28(31)35)22-13-9-19(10-14-22)16-26(33)30-17-23-4-3-15-36-23/h1-2,5-14,23H,3-4,15-18H2,(H,30,33)
InChIKeyPXDGPOSWEHASQU-UHFFFAOYSA-N
XLogP3.18
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 22429719
N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide
CID 50762459
2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98194277
2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16801018
2-[4-[1-[2-(2,4-dimethoxy-5-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 70888952
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46925423
2-[2,4-dioxo-3-(oxolan-2-ylmethyl)quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 110278215
2-[3-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71841390
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 6486383
2-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-N-(2-methoxyethyl)acetamide
CID 27371130
2-(4-fluorophenyl)-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]ethyl]acetamide
CID 95158538
2-[4-[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(thiophen-2-ylmethyl)acetamide
CID 50762613

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (CID 12005191) is 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1)NCC1CCCO1.
What is the InChIKey of 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is PXDGPOSWEHASQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c29-21-11-7-20(8-12-21)18-31-25-6-2-1-5-24(25)27(34)32(28(31)35)22-13-9-19(10-14-22)16-26(33)30-17-23-4-3-15-36-23/h1-2,5-14,23H,3-4,15-18H2,(H,30,33).
What are the key properties of 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 487.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 12005191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).