N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide

C18H12FN5O6 — CID 124551156

IUPACN-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C\[C@@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12FN5O6/c19-13-3-1-2-4-14(13)23-17(27)12(16(26)21-18(23)28)9-20-22-15(25)10-5-7-11(8-6-10)24(29)30/h1-9,12H,(H,22,25)(H,21,26,28)/b20-9-/t12-/m1/s1
InChIKeyRYXWFTDXCFRVPQ-XGCXUPMPSA-N
MW413.32 g/mol
LogP1.35
Rot. Bonds5

About N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide

N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide (PubChem CID 124551156) has the molecular formula C18H12FN5O6 and a molecular weight of 413.32 g/mol. Its IUPAC name is N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide
PubChem CID124551156
Molecular FormulaC18H12FN5O6
Molecular Weight413.32 g/mol
Exact Mass413.08
IUPAC NameN-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C\[C@@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12FN5O6/c19-13-3-1-2-4-14(13)23-17(27)12(16(26)21-18(23)28)9-20-22-15(25)10-5-7-11(8-6-10)24(29)30/h1-9,12H,(H,22,25)(H,21,26,28)/b20-9-/t12-/m1/s1
InChIKeyRYXWFTDXCFRVPQ-XGCXUPMPSA-N
XLogP1.35
TPSA151.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide
CID 27877182
[2-[[1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 3603163
4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 124554062
N-(cyclohexylmethylideneamino)-4-nitrobenzamide
CID 4625468
N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide
CID 27877189
N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 136854024
4-nitro-N-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 15945089
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 27160642
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-4-nitrobenzamide
CID 6544583
2,4-dichloro-N-[(Z)-[(5R)-2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 124541875

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide (CID 124551156) is N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide is O=C(N/N=C\[C@@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide?
The InChIKey is RYXWFTDXCFRVPQ-XGCXUPMPSA-N. The full InChI is InChI=1S/C18H12FN5O6/c19-13-3-1-2-4-14(13)23-17(27)12(16(26)21-18(23)28)9-20-22-15(25)10-5-7-11(8-6-10)24(29)30/h1-9,12H,(H,22,25)(H,21,26,28)/b20-9-/t12-/m1/s1.
What are the key properties of N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide?
N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide has a molecular weight of 413.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(5R)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 124551156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).