7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

C22H23FN4O3S — CID 24548099

IUPAC7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc4c(=O)n(C)c(=S)[nH]c4c3)CC2)cc1F
InChIInChI=1S/C22H23FN4O3S/c1-25-21(29)16-5-4-15(12-18(16)24-22(25)31)20(28)27-9-7-26(8-10-27)13-14-3-6-19(30-2)17(23)11-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,31)
InChIKeyDLLRNJLNWVHLSW-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.70
Rot. Bonds4

About 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 24548099) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID24548099
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc4c(=O)n(C)c(=S)[nH]c4c3)CC2)cc1F
InChIInChI=1S/C22H23FN4O3S/c1-25-21(29)16-5-4-15(12-18(16)24-22(25)31)20(28)27-9-7-26(8-10-27)13-14-3-6-19(30-2)17(23)11-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,31)
InChIKeyDLLRNJLNWVHLSW-UHFFFAOYSA-N
XLogP2.70
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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Related Compounds

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 31329729
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4139262
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27671511
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60510941
7-(4-benzylpiperazine-1-carbonyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 3240438
7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24550582

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 24548099) is 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(CN2CCN(C(=O)c3ccc4c(=O)n(C)c(=S)[nH]c4c3)CC2)cc1F.
What is the InChIKey of 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DLLRNJLNWVHLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-25-21(29)16-5-4-15(12-18(16)24-22(25)31)20(28)27-9-7-26(8-10-27)13-14-3-6-19(30-2)17(23)11-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,31).
What are the key properties of 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 442.52 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 24548099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).