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

C19H19ClFN4O+ — CID 135612957

IUPAC7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CCN(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)/p+1
InChIKeyOBNNOOVNQJOVJV-UHFFFAOYSA-O
MW373.84 g/mol
LogP1.62
Rot. Bonds3

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

7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135612957) has the molecular formula C19H19ClFN4O+ and a molecular weight of 373.84 g/mol. Its IUPAC name is 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135612957
Molecular FormulaC19H19ClFN4O+
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CCN(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)/p+1
InChIKeyOBNNOOVNQJOVJV-UHFFFAOYSA-O
XLogP1.62
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135612958
7-chloro-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135807949
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135724919
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135811823
7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135722556
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one
CID 6987170
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-ium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (CID 135612957) is 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(C[NH+]2CCN(c3ccc(F)cc3)CC2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is OBNNOOVNQJOVJV-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 373.84 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135612957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).