N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide

C21H15FN4O4 — CID 21250028

IUPACN-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cnc2c3c(c(F)cc2c1)C(=O)C([N+](=O)[O-])C=N3
InChIInChI=1S/C21H15FN4O4/c1-25(11-12-5-3-2-4-6-12)21(28)14-7-13-8-15(22)17-19(18(13)23-9-14)24-10-16(20(17)27)26(29)30/h2-10,16H,11H2,1H3
InChIKeyZOVMSJNRDRXXDY-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.19
Rot. Bonds4

About N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide

N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide (PubChem CID 21250028) has the molecular formula C21H15FN4O4 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide
PubChem CID21250028
Molecular FormulaC21H15FN4O4
Molecular Weight406.37 g/mol
Exact Mass406.11
IUPAC NameN-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cnc2c3c(c(F)cc2c1)C(=O)C([N+](=O)[O-])C=N3
InChIInChI=1S/C21H15FN4O4/c1-25(11-12-5-3-2-4-6-12)21(28)14-7-13-8-15(22)17-19(18(13)23-9-14)24-10-16(20(17)27)26(29)30/h2-10,16H,11H2,1H3
InChIKeyZOVMSJNRDRXXDY-UHFFFAOYSA-N
XLogP3.19
TPSA105.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide?
The IUPAC name of N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide (CID 21250028) is N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide.
What is the SMILES notation for N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide?
The canonical SMILES for N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide is CN(Cc1ccccc1)C(=O)c1cnc2c3c(c(F)cc2c1)C(=O)C([N+](=O)[O-])C=N3.
What is the InChIKey of N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide?
The InChIKey is ZOVMSJNRDRXXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4/c1-25(11-12-5-3-2-4-6-12)21(28)14-7-13-8-15(22)17-19(18(13)23-9-14)24-10-16(20(17)27)26(29)30/h2-10,16H,11H2,1H3.
What are the key properties of N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide?
N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-fluoro-N-methyl-8-nitro-7-oxo-8H-1,10-phenanthroline-3-carboxamide is sourced from PubChem (CID 21250028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).