[2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate

C24H14FN3O7 — CID 3603163

IUPAC[2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H14FN3O7/c25-18-6-2-3-7-19(18)27-22(30)17(21(29)26-24(27)32)13-15-5-1-4-8-20(15)35-23(31)14-9-11-16(12-10-14)28(33)34/h1-13H,(H,26,29,32)
InChIKeyRLQMYUUZFGUADH-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.62
Rot. Bonds5

About [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate

[2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 3603163) has the molecular formula C24H14FN3O7 and a molecular weight of 475.39 g/mol. Its IUPAC name is [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID3603163
Molecular FormulaC24H14FN3O7
Molecular Weight475.39 g/mol
Exact Mass475.08
IUPAC Name[2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H14FN3O7/c25-18-6-2-3-7-19(18)27-22(30)17(21(29)26-24(27)32)13-15-5-1-4-8-20(15)35-23(31)14-9-11-16(12-10-14)28(33)34/h1-13H,(H,26,29,32)
InChIKeyRLQMYUUZFGUADH-UHFFFAOYSA-N
XLogP3.62
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2898698
1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892238
5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2902103
1-(2-fluorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3292219
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522237
(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126099396
(5E)-1-(2-methylphenyl)-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377949
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215592
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126251486
(5Z)-1-(2-fluorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522236
N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide
CID 124551156
(5E)-1-(2-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532801

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate (CID 3603163) is [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate is O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is RLQMYUUZFGUADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14FN3O7/c25-18-6-2-3-7-19(18)27-22(30)17(21(29)26-24(27)32)13-15-5-1-4-8-20(15)35-23(31)14-9-11-16(12-10-14)28(33)34/h1-13H,(H,26,29,32).
What are the key properties of [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate?
[2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 475.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3603163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).