N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide

C21H15FN4O4 — CID 15407859

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1
InChIInChI=1S/C21H15FN4O4/c1-25(11-12-2-5-15(22)6-3-12)21(28)14-8-13-4-7-16-19(18(13)23-9-14)24-10-17(20(16)27)26(29)30/h2-10H,11H2,1H3,(H,24,27)
InChIKeyVHGIVCKCSIFJHN-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.40
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide

N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide (PubChem CID 15407859) has the molecular formula C21H15FN4O4 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide
PubChem CID15407859
Molecular FormulaC21H15FN4O4
Molecular Weight406.37 g/mol
Exact Mass406.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1
InChIInChI=1S/C21H15FN4O4/c1-25(11-12-2-5-15(22)6-3-12)21(28)14-8-13-4-7-16-19(18(13)23-9-14)24-10-17(20(16)27)26(29)30/h2-10H,11H2,1H3,(H,24,27)
InChIKeyVHGIVCKCSIFJHN-UHFFFAOYSA-N
XLogP3.40
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide (CID 15407859) is N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide is CN(Cc1ccc(F)cc1)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide?
The InChIKey is VHGIVCKCSIFJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4/c1-25(11-12-2-5-15(22)6-3-12)21(28)14-8-13-4-7-16-19(18(13)23-9-14)24-10-17(20(16)27)26(29)30/h2-10H,11H2,1H3,(H,24,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide?
N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-8-nitro-7-oxo-10H-1,10-phenanthroline-3-carboxamide is sourced from PubChem (CID 15407859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).