3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one

C20H19FN4O4 — CID 46248314

IUPAC3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCC(O)CC2)n1-c1ccccc1F
InChIInChI=1S/C20H19FN4O4/c21-16-3-1-2-4-18(16)24-19(12-23-9-7-14(26)8-10-23)22-17-6-5-13(25(28)29)11-15(17)20(24)27/h1-6,11,14,26H,7-10,12H2
InChIKeyWNHMGAFBQFVWLA-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.39
Rot. Bonds4

About 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one

3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one (PubChem CID 46248314) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one
PubChem CID46248314
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCC(O)CC2)n1-c1ccccc1F
InChIInChI=1S/C20H19FN4O4/c21-16-3-1-2-4-18(16)24-19(12-23-9-7-14(26)8-10-23)22-17-6-5-13(25(28)29)11-15(17)20(24)27/h1-6,11,14,26H,7-10,12H2
InChIKeyWNHMGAFBQFVWLA-UHFFFAOYSA-N
XLogP2.39
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
CID 46248309
3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one
CID 24762047
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one
CID 46248305
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
2-ethyl-3-(2-fluorophenyl)-6-iodoquinazolin-4-one
CID 1290191
(3R)-1-[(6-nitroquinolin-2-yl)methyl]pyrrolidin-3-ol
CID 71416087
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
6-bromo-3-(2-fluorophenyl)-2-propylquinazolin-4-one
CID 1302543
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
CID 1317592
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 3343852

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one (CID 46248314) is 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCC(O)CC2)n1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one?
The InChIKey is WNHMGAFBQFVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-16-3-1-2-4-18(16)24-19(12-23-9-7-14(26)8-10-23)22-17-6-5-13(25(28)29)11-15(17)20(24)27/h1-6,11,14,26H,7-10,12H2.
What are the key properties of 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one?
3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one has a molecular weight of 398.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 46248314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).