4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C27H32FN7O2 — CID 138374925

IUPAC4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCc1nc2nc(N3CCN(C(=O)c4cc(CC5NNC(=O)C6CCCCC56)ccc4F)CC3)ccc2[nH]1
InChIInChI=1S/C27H32FN7O2/c1-16-29-22-8-9-24(31-25(22)30-16)34-10-12-35(13-11-34)27(37)20-14-17(6-7-21(20)28)15-23-18-4-2-3-5-19(18)26(36)33-32-23/h6-9,14,18-19,23,32H,2-5,10-13,15H2,1H3,(H,33,36)(H,29,30,31)
InChIKeyWDQVRVWOQWPLPZ-UHFFFAOYSA-N
MW505.60 g/mol
LogP2.72
Rot. Bonds4

About 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 138374925) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID138374925
Molecular FormulaC27H32FN7O2
Molecular Weight505.60 g/mol
Exact Mass505.26
IUPAC Name4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCc1nc2nc(N3CCN(C(=O)c4cc(CC5NNC(=O)C6CCCCC56)ccc4F)CC3)ccc2[nH]1
InChIInChI=1S/C27H32FN7O2/c1-16-29-22-8-9-24(31-25(22)30-16)34-10-12-35(13-11-34)27(37)20-14-17(6-7-21(20)28)15-23-18-4-2-3-5-19(18)26(36)33-32-23/h6-9,14,18-19,23,32H,2-5,10-13,15H2,1H3,(H,33,36)(H,29,30,31)
InChIKeyWDQVRVWOQWPLPZ-UHFFFAOYSA-N
XLogP2.72
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 138374926
4-[[3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 138374942
4-[[4-fluoro-3-[3-(1H-imidazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 155295497
4-[[4-fluoro-3-[3-(3-fluoro-2-pyridinyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 155295520
4-[[4-fluoro-3-[3-(fluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 123131693
4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 159808387
6-[[4-fluoro-3-(5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyldiazinan-3-one
CID 155295519
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane
CID 169220024
6-[4-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220417
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone
CID 110701031
3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777743

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 138374925) is 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is Cc1nc2nc(N3CCN(C(=O)c4cc(CC5NNC(=O)C6CCCCC56)ccc4F)CC3)ccc2[nH]1.
What is the InChIKey of 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is WDQVRVWOQWPLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-16-29-22-8-9-24(31-25(22)30-16)34-10-12-35(13-11-34)27(37)20-14-17(6-7-21(20)28)15-23-18-4-2-3-5-19(18)26(36)33-32-23/h6-9,14,18-19,23,32H,2-5,10-13,15H2,1H3,(H,33,36)(H,29,30,31).
What are the key properties of 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 505.60 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 138374925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).