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

C20H20FN5O3 — CID 15993299

IUPAC3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one
SMILESCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C20H20FN5O3/c1-23-8-10-24(11-9-23)13-19-22-17-7-6-14(26(28)29)12-15(17)20(27)25(19)18-5-3-2-4-16(18)21/h2-7,12H,8-11,13H2,1H3
InChIKeyARHRPBJXZBIHQU-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.18
Rot. Bonds4

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

3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one (PubChem CID 15993299) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one
PubChem CID15993299
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one
SMILESCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C20H20FN5O3/c1-23-8-10-24(11-9-23)13-19-22-17-7-6-14(26(28)29)12-15(17)20(27)25(19)18-5-3-2-4-16(18)21/h2-7,12H,8-11,13H2,1H3
InChIKeyARHRPBJXZBIHQU-UHFFFAOYSA-N
XLogP2.18
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one (CID 15993299) is 3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one is CN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one?
The InChIKey is ARHRPBJXZBIHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-23-8-10-24(11-9-23)13-19-22-17-7-6-14(26(28)29)12-15(17)20(27)25(19)18-5-3-2-4-16(18)21/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one?
3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one has a molecular weight of 397.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 15993299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).