4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one

C26H22FN7O3 — CID 138374928

IUPAC4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one
SMILESO=C1N=C2C=CC(N3CCN(C(=O)c4cc(CC5=C6C=CC=CC6C(=O)N=N5)ccc4F)CC3)N=C2N1
InChIInChI=1S/C26H22FN7O3/c27-19-6-5-15(14-21-16-3-1-2-4-17(16)24(35)32-31-21)13-18(19)25(36)34-11-9-33(10-12-34)22-8-7-20-23(29-22)30-26(37)28-20/h1-8,13,17,22H,9-12,14H2,(H,29,30,37)
InChIKeyVARXTLKVABUOAS-UHFFFAOYSA-N
MW499.51 g/mol
LogP2.57
Rot. Bonds4

About 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one

4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one (PubChem CID 138374928) has the molecular formula C26H22FN7O3 and a molecular weight of 499.51 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one
PubChem CID138374928
Molecular FormulaC26H22FN7O3
Molecular Weight499.51 g/mol
Exact Mass499.18
IUPAC Name4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one
SMILESO=C1N=C2C=CC(N3CCN(C(=O)c4cc(CC5=C6C=CC=CC6C(=O)N=N5)ccc4F)CC3)N=C2N1
InChIInChI=1S/C26H22FN7O3/c27-19-6-5-15(14-21-16-3-1-2-4-17(16)24(35)32-31-21)13-18(19)25(36)34-11-9-33(10-12-34)22-8-7-20-23(29-22)30-26(37)28-20/h1-8,13,17,22H,9-12,14H2,(H,29,30,37)
InChIKeyVARXTLKVABUOAS-UHFFFAOYSA-N
XLogP2.57
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one with MolForge

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Related Compounds

4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 25122608
2-[3-[4-(Trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137129896
4-(3-(4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-]pyridin-5-yl)piperazine-1-carbonyl)-4-trifluoromethylbenzyl)phthalazin-1(2H)-one
CID 138374940
US11390610, Example 22
CID 165414456
US11390610, Example 31
CID 165414466
4-(3-(4-(2-carbonyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl)benzyl)phthalazin-1(2H)-one
CID 138374932
US11390610, Example 78
CID 165414518
4-(1-benzoylpiperidin-4-yl)-3H-quinazolin-2-one
CID 13638495
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135674307
7-(2-Fluorobenzoyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136907857
US11390610, Example 28
CID 165414463
4-fluoro-N-[2-[4-(2-phenylbenzimidazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 20041008

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one (CID 138374928) is 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one is O=C1N=C2C=CC(N3CCN(C(=O)c4cc(CC5=C6C=CC=CC6C(=O)N=N5)ccc4F)CC3)N=C2N1.
What is the InChIKey of 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one?
The InChIKey is VARXTLKVABUOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O3/c27-19-6-5-15(14-21-16-3-1-2-4-17(16)24(35)32-31-21)13-18(19)25(36)34-11-9-33(10-12-34)22-8-7-20-23(29-22)30-26(37)28-20/h1-8,13,17,22H,9-12,14H2,(H,29,30,37).
What are the key properties of 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one?
4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one has a molecular weight of 499.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-(2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-8aH-phthalazin-1-one is sourced from PubChem (CID 138374928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).