2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one

C27H27FN4O3 — CID 135939108

IUPAC2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCN(Cc5ccc(F)cc5)CC4)cc3)nc2c1
InChIInChI=1S/C27H27FN4O3/c1-34-22-15-23-25(24(16-22)35-2)27(33)30-26(29-23)19-5-9-21(10-6-19)32-13-11-31(12-14-32)17-18-3-7-20(28)8-4-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,30,33)
InChIKeyLYSFDNNTKIJOSF-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.07
Rot. Bonds6

About 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one

2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135939108) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135939108
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCN(Cc5ccc(F)cc5)CC4)cc3)nc2c1
InChIInChI=1S/C27H27FN4O3/c1-34-22-15-23-25(24(16-22)35-2)27(33)30-26(29-23)19-5-9-21(10-6-19)32-13-11-31(12-14-32)17-18-3-7-20(28)8-4-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,30,33)
InChIKeyLYSFDNNTKIJOSF-UHFFFAOYSA-N
XLogP4.07
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

N-[1-[[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-3-methylbutanamide
CID 174654241
N-[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]benzamide
CID 135939097
5-[[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168872212
3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione
CID 175880209
5,7-dimethoxy-2-(3-methylphenyl)-3H-quinazolin-4-one
CID 166629023
6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole
CID 44525093
3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880275
2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
CID 167440241
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
CID 2838108
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate
CID 142764227
1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 177488325
2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 137133602

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 135939108) is 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one is COc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCN(Cc5ccc(F)cc5)CC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is LYSFDNNTKIJOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-34-22-15-23-25(24(16-22)35-2)27(33)30-26(29-23)19-5-9-21(10-6-19)32-13-11-31(12-14-32)17-18-3-7-20(28)8-4-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,30,33).
What are the key properties of 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 474.54 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135939108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).