1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea

C18H17FN6O4 — CID 159801663

IUPAC1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17FN6O4/c19-14-7-6-11(10-15(14)25(28)29)22-18(27)21-9-3-8-20-16-12-4-1-2-5-13(12)17(26)24-23-16/h1-2,4-7,10H,3,8-9H2,(H,20,23)(H,24,26)(H2,21,22,27)
InChIKeyJUQNAEZQCZSXLW-UHFFFAOYSA-N
MW400.37 g/mol
LogP2.59
Rot. Bonds7

About 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea

1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea (PubChem CID 159801663) has the molecular formula C18H17FN6O4 and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
PubChem CID159801663
Molecular FormulaC18H17FN6O4
Molecular Weight400.37 g/mol
Exact Mass400.13
IUPAC Name1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17FN6O4/c19-14-7-6-11(10-15(14)25(28)29)22-18(27)21-9-3-8-20-16-12-4-1-2-5-13(12)17(26)24-23-16/h1-2,4-7,10H,3,8-9H2,(H,20,23)(H,24,26)(H2,21,22,27)
InChIKeyJUQNAEZQCZSXLW-UHFFFAOYSA-N
XLogP2.59
TPSA142.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 20818764
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 20818762
1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 20818779
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
CID 20819526
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea
CID 162514673
1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20818736
1-(4-fluoro-3-nitrophenyl)-3-(3-fluorophenyl)urea
CID 4189707

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea (CID 159801663) is 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea is O=C(NCCCNc1n[nH]c(=O)c2ccccc12)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea?
The InChIKey is JUQNAEZQCZSXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O4/c19-14-7-6-11(10-15(14)25(28)29)22-18(27)21-9-3-8-20-16-12-4-1-2-5-13(12)17(26)24-23-16/h1-2,4-7,10H,3,8-9H2,(H,20,23)(H,24,26)(H2,21,22,27).
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea?
1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea has a molecular weight of 400.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea is sourced from PubChem (CID 159801663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).