N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide

C21H18ClFN4O3 — CID 55777259

IUPACN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccc(F)cc2c1=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C21H18ClFN4O3/c22-13-3-5-18(15(9-13)20(29)26-7-1-2-8-26)25-19(28)11-27-12-24-17-6-4-14(23)10-16(17)21(27)30/h3-6,9-10,12H,1-2,7-8,11H2,(H,25,28)
InChIKeyFBLSWQRAOZVUQN-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.06
Rot. Bonds4

About N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide

N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 55777259) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
PubChem CID55777259
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccc(F)cc2c1=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1
InChIInChI=1S/C21H18ClFN4O3/c22-13-3-5-18(15(9-13)20(29)26-7-1-2-8-26)25-19(28)11-27-12-24-17-6-4-14(23)10-16(17)21(27)30/h3-6,9-10,12H,1-2,7-8,11H2,(H,25,28)
InChIKeyFBLSWQRAOZVUQN-UHFFFAOYSA-N
XLogP3.06
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-(6-chloro-4-oxoquinazolin-3-yl)acetamide
CID 3475689
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,4-difluorophenyl)acetamide
CID 7488154
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8536635
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 55576746
N-(2-chloro-5-fluorophenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 51363052
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-chloro-2-methylphenyl)acetamide
CID 7275237
[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032705
ethyl 2-[[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4612162
2-[4-[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30837051
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 46581294
2-(7-chloro-4-oxoquinazolin-3-yl)-N-(2-chlorophenyl)acetamide
CID 4193609
N-(2-benzylphenyl)-2-(6-chloro-4-oxoquinazolin-3-yl)acetamide
CID 7488437

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide (CID 55777259) is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2ccc(F)cc2c1=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1.
What is the InChIKey of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is FBLSWQRAOZVUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c22-13-3-5-18(15(9-13)20(29)26-7-1-2-8-26)25-19(28)11-27-12-24-17-6-4-14(23)10-16(17)21(27)30/h3-6,9-10,12H,1-2,7-8,11H2,(H,25,28).
What are the key properties of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide?
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 428.85 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 55777259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).