2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one

C22H21FN4O3 — CID 130453786

IUPAC2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one
SMILESCOc1ccc2c(=O)n(C)c(C3=C(N(C)C)N(c4ccccc4F)CC3=O)nc2c1
InChIInChI=1S/C22H21FN4O3/c1-25(2)21-19(18(28)12-27(21)17-8-6-5-7-15(17)23)20-24-16-11-13(30-4)9-10-14(16)22(29)26(20)3/h5-11H,12H2,1-4H3
InChIKeyUZSIBFQXSSNVKU-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.40
Rot. Bonds4

About 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one

2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one (PubChem CID 130453786) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one
PubChem CID130453786
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one
SMILESCOc1ccc2c(=O)n(C)c(C3=C(N(C)C)N(c4ccccc4F)CC3=O)nc2c1
InChIInChI=1S/C22H21FN4O3/c1-25(2)21-19(18(28)12-27(21)17-8-6-5-7-15(17)23)20-24-16-11-13(30-4)9-10-14(16)22(29)26(20)3/h5-11H,12H2,1-4H3
InChIKeyUZSIBFQXSSNVKU-UHFFFAOYSA-N
XLogP2.40
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one?
The IUPAC name of 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one (CID 130453786) is 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one?
The canonical SMILES for 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one is COc1ccc2c(=O)n(C)c(C3=C(N(C)C)N(c4ccccc4F)CC3=O)nc2c1.
What is the InChIKey of 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one?
The InChIKey is UZSIBFQXSSNVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-25(2)21-19(18(28)12-27(21)17-8-6-5-7-15(17)23)20-24-16-11-13(30-4)9-10-14(16)22(29)26(20)3/h5-11H,12H2,1-4H3.
What are the key properties of 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one?
2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one has a molecular weight of 408.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)-1-(2-fluorophenyl)-3-oxo-2H-pyrrol-4-yl]-7-methoxy-3-methylquinazolin-4-one is sourced from PubChem (CID 130453786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).