3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one

C27H26FN5O5 — CID 24761423

IUPAC3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one
SMILESCOc1ccc(-n2c(CN3CCN(c4ccc(F)cc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIInChI=1S/C27H26FN5O5/c1-37-21-8-10-24(25(16-21)38-2)32-26(29-23-9-7-20(33(35)36)15-22(23)27(32)34)17-30-11-13-31(14-12-30)19-5-3-18(28)4-6-19/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyTYKMOGNODXGUKI-UHFFFAOYSA-N
MW519.53 g/mol
LogP3.77
Rot. Bonds7

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

3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one (PubChem CID 24761423) has the molecular formula C27H26FN5O5 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one
PubChem CID24761423
Molecular FormulaC27H26FN5O5
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one
SMILESCOc1ccc(-n2c(CN3CCN(c4ccc(F)cc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIInChI=1S/C27H26FN5O5/c1-37-21-8-10-24(25(16-21)38-2)32-26(29-23-9-7-20(33(35)36)15-22(23)27(32)34)17-30-11-13-31(14-12-30)19-5-3-18(28)4-6-19/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyTYKMOGNODXGUKI-UHFFFAOYSA-N
XLogP3.77
TPSA102.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one (CID 24761423) is 3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one is COc1ccc(-n2c(CN3CCN(c4ccc(F)cc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one?
The InChIKey is TYKMOGNODXGUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O5/c1-37-21-8-10-24(25(16-21)38-2)32-26(29-23-9-7-20(33(35)36)15-22(23)27(32)34)17-30-11-13-31(14-12-30)19-5-3-18(28)4-6-19/h3-10,15-16H,11-14,17H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one?
3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one has a molecular weight of 519.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 24761423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).