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

C21H22ClFN4O2 — CID 135872939

IUPAC7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1ccc(CN2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C21H22ClFN4O2/c1-29-19-5-2-14(10-17(19)23)12-26-6-8-27(9-7-26)13-20-24-18-11-15(22)3-4-16(18)21(28)25-20/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,25,28)
InChIKeyUISWINJVBLKRHK-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.04
Rot. Bonds5

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

7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135872939) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135872939
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1ccc(CN2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C21H22ClFN4O2/c1-29-19-5-2-14(10-17(19)23)12-26-6-8-27(9-7-26)13-20-24-18-11-15(22)3-4-16(18)21(28)25-20/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,25,28)
InChIKeyUISWINJVBLKRHK-UHFFFAOYSA-N
XLogP3.04
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135872939) is 7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is COc1ccc(CN2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)cc1F.
What is the InChIKey of 7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is UISWINJVBLKRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-29-19-5-2-14(10-17(19)23)12-26-6-8-27(9-7-26)13-20-24-18-11-15(22)3-4-16(18)21(28)25-20/h2-5,10-11H,6-9,12-13H2,1H3,(H,24,25,28).
What are the key properties of 7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 416.88 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135872939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).