3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one

C22H24FN5O3 — CID 22174998

IUPAC3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one
SMILESCN1CCN(Cc2nc3cc([N+](=O)[O-])ccc3c(=O)n2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN5O3/c1-25-10-12-26(13-11-25)15-21-24-20-14-18(28(30)31)6-7-19(20)22(29)27(21)9-8-16-2-4-17(23)5-3-16/h2-7,14H,8-13,15H2,1H3
InChIKeyDVKIRSISNIAUHR-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.43
Rot. Bonds6

About 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one

3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one (PubChem CID 22174998) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one
PubChem CID22174998
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one
SMILESCN1CCN(Cc2nc3cc([N+](=O)[O-])ccc3c(=O)n2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN5O3/c1-25-10-12-26(13-11-25)15-21-24-20-14-18(28(30)31)6-7-19(20)22(29)27(21)9-8-16-2-4-17(23)5-3-16/h2-7,14H,8-13,15H2,1H3
InChIKeyDVKIRSISNIAUHR-UHFFFAOYSA-N
XLogP2.43
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione
CID 21027522
2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
CID 4915687
3-[(3-fluorophenyl)methyl]-6-nitro-2-propylquinazolin-4-one
CID 1174029
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
(2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine
CID 31482224
(2R)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine
CID 31482223
N,N-diethyl-2-[2-[(4-fluorophenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
CID 156588967
3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one
CID 46248314
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
CID 46248309
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
1-[(4-fluorophenyl)methyl]-2-[(4-propylpiperazin-1-yl)methyl]benzimidazole
CID 54195084
4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline
CID 11454454

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one (CID 22174998) is 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one is CN1CCN(Cc2nc3cc([N+](=O)[O-])ccc3c(=O)n2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one?
The InChIKey is DVKIRSISNIAUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-25-10-12-26(13-11-25)15-21-24-20-14-18(28(30)31)6-7-19(20)22(29)27(21)9-8-16-2-4-17(23)5-3-16/h2-7,14H,8-13,15H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one?
3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one has a molecular weight of 425.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 22174998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).