7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

C19H18ClFN4O — CID 135612958

IUPAC7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccc(F)cc3)CC2)nc2cc(Cl)ccc12
InChIInChI=1S/C19H18ClFN4O/c20-13-1-6-16-17(11-13)22-18(23-19(16)26)12-24-7-9-25(10-8-24)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2,(H,22,23,26)
InChIKeyOBNNOOVNQJOVJV-UHFFFAOYSA-N
MW372.83 g/mol
LogP3.04
Rot. Bonds3

About 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135612958) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135612958
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC Name7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccc(F)cc3)CC2)nc2cc(Cl)ccc12
InChIInChI=1S/C19H18ClFN4O/c20-13-1-6-16-17(11-13)22-18(23-19(16)26)12-24-7-9-25(10-8-24)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2,(H,22,23,26)
InChIKeyOBNNOOVNQJOVJV-UHFFFAOYSA-N
XLogP3.04
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612957
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135876208
7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 154832505
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645
ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
CID 135543495
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-fluoro-2H-indazole
CID 18663224
6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
7-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-2-methyl-3H-quinazolin-4-one;7-fluoro-2-methyl-3H-quinazolin-4-one
CID 157096463

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135612958) is 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(c3ccc(F)cc3)CC2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is OBNNOOVNQJOVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O/c20-13-1-6-16-17(11-13)22-18(23-19(16)26)12-24-7-9-25(10-8-24)15-4-2-14(21)3-5-15/h1-6,11H,7-10,12H2,(H,22,23,26).
What are the key properties of 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 372.83 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135612958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).