6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide

C24H18FN3O4 — CID 70807031

IUPAC6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide
SMILESO=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1cc(F)cc2c1OCOC2
InChIInChI=1S/C24H18FN3O4/c25-16-10-15-12-31-13-32-22(15)20(11-16)23(29)26-17-5-3-4-14(8-17)9-21-18-6-1-2-7-19(18)24(30)28-27-21/h1-8,10-11H,9,12-13H2,(H,26,29)(H,28,30)
InChIKeyKDMGPROBQYRKAC-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.77
Rot. Bonds4

About 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide

6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide (PubChem CID 70807031) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide
PubChem CID70807031
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Name6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide
SMILESO=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1cc(F)cc2c1OCOC2
InChIInChI=1S/C24H18FN3O4/c25-16-10-15-12-31-13-32-22(15)20(11-16)23(29)26-17-5-3-4-14(8-17)9-21-18-6-1-2-7-19(18)24(30)28-27-21/h1-8,10-11H,9,12-13H2,(H,26,29)(H,28,30)
InChIKeyKDMGPROBQYRKAC-UHFFFAOYSA-N
XLogP3.77
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide with MolForge

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Related Compounds

N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]thiophene-2-carboxamide
CID 70806948
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3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2-oxazole-4-carboxamide
CID 70867849
[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 88987144
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
N-[1-[(3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]propanamide
CID 69151061
N-(3-methylsulfanylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4802653
2-fluoro-N-[2-(oxan-4-yl)ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
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2-(4-oxo-3H-phthalazin-1-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 46423982
2-oxo-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-pyridine-3-carboxamide
CID 69090705
4-[(3-propan-2-yloxyphenyl)methyl]-2H-phthalazin-1-one
CID 82371112
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 166090180

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide?
The IUPAC name of 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide (CID 70807031) is 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide.
What is the SMILES notation for 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide is O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1cc(F)cc2c1OCOC2.
What is the InChIKey of 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide?
The InChIKey is KDMGPROBQYRKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c25-16-10-15-12-31-13-32-22(15)20(11-16)23(29)26-17-5-3-4-14(8-17)9-21-18-6-1-2-7-19(18)24(30)28-27-21/h1-8,10-11H,9,12-13H2,(H,26,29)(H,28,30).
What are the key properties of 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide?
6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide is sourced from PubChem (CID 70807031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).