4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione

C34H22F2N8O6 — CID 159028022

IUPAC4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=Nc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=c1[nH]c(=O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c(=O)[nH]1
InChIInChI=1S/C18H12FN5O4.C16H10FN3O2/c19-12-6-5-9(8-14(12)24-17(27)20-16(26)21-18(24)28)7-13-10-3-1-2-4-11(10)15(25)23-22-13;17-13-6-5-10(8-15(13)18-9-21)7-14-11-3-1-2-4-12(11)16(22)20-19-14/h1-6,8H,7H2,(H,23,25)(H2,20,21,26,27,28);1-6,8H,7H2,(H,20,22)
InChIKeyJUNFHMRGMHZDJX-UHFFFAOYSA-N
MW676.60 g/mol
LogP2.80
Rot. Bonds6

About 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione

4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 159028022) has the molecular formula C34H22F2N8O6 and a molecular weight of 676.60 g/mol. Its IUPAC name is 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID159028022
Molecular FormulaC34H22F2N8O6
Molecular Weight676.60 g/mol
Exact Mass676.16
IUPAC Name4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=Nc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=c1[nH]c(=O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c(=O)[nH]1
InChIInChI=1S/C18H12FN5O4.C16H10FN3O2/c19-12-6-5-9(8-14(12)24-17(27)20-16(26)21-18(24)28)7-13-10-3-1-2-4-11(10)15(25)23-22-13;17-13-6-5-10(8-15(13)18-9-21)7-14-11-3-1-2-4-12(11)16(22)20-19-14/h1-6,8H,7H2,(H,23,25)(H2,20,21,26,27,28);1-6,8H,7H2,(H,20,22)
InChIKeyJUNFHMRGMHZDJX-UHFFFAOYSA-N
XLogP2.80
TPSA208.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.60
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
3-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione
CID 59822522
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
CID 145385826
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N,N-dipropylbenzamide
CID 134297763
4-[[4-fluoro-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 56649695
4-[[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56832818

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione (CID 159028022) is 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione is O=C=Nc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=c1[nH]c(=O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c(=O)[nH]1.
What is the InChIKey of 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JUNFHMRGMHZDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O4.C16H10FN3O2/c19-12-6-5-9(8-14(12)24-17(27)20-16(26)21-18(24)28)7-13-10-3-1-2-4-11(10)15(25)23-22-13;17-13-6-5-10(8-15(13)18-9-21)7-14-11-3-1-2-4-12(11)16(22)20-19-14/h1-6,8H,7H2,(H,23,25)(H2,20,21,26,27,28);1-6,8H,7H2,(H,20,22).
What are the key properties of 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione?
4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 676.60 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-isocyanatophenyl)methyl]-2H-phthalazin-1-one;1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 159028022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).