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

C21H22FN5O3 — CID 15997213

IUPAC2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
SMILESCCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C21H22FN5O3/c1-2-24-9-11-25(12-10-24)14-20-23-18-8-7-15(27(29)30)13-16(18)21(28)26(20)19-6-4-3-5-17(19)22/h3-8,13H,2,9-12,14H2,1H3
InChIKeyCFFXRIUELQDINN-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.57
Rot. Bonds5

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

2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one (PubChem CID 15997213) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
PubChem CID15997213
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
SMILESCCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C21H22FN5O3/c1-2-24-9-11-25(12-10-24)14-20-23-18-8-7-15(27(29)30)13-16(18)21(28)26(20)19-6-4-3-5-17(19)22/h3-8,13H,2,9-12,14H2,1H3
InChIKeyCFFXRIUELQDINN-UHFFFAOYSA-N
XLogP2.57
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.57
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 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one?
The IUPAC name of 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one (CID 15997213) is 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one.
What is the SMILES notation for 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one?
The canonical SMILES for 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one is CCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1.
What is the InChIKey of 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one?
The InChIKey is CFFXRIUELQDINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-2-24-9-11-25(12-10-24)14-20-23-18-8-7-15(27(29)30)13-16(18)21(28)26(20)19-6-4-3-5-17(19)22/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one?
2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one has a molecular weight of 411.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one is sourced from PubChem (CID 15997213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).