4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C25H28FN5O2 — CID 56833021

IUPAC4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESNCCN1CC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2C1
InChIInChI=1S/C25H28FN5O2/c26-22-6-5-16(12-23-19-3-1-2-4-20(19)24(32)29-28-23)11-21(22)25(33)31-9-7-17-13-30(10-8-27)14-18(17)15-31/h1-6,11,17-18H,7-10,12-15,27H2,(H,29,32)
InChIKeyWWADMPKJXAYEGY-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.01
Rot. Bonds5

About 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 56833021) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID56833021
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESNCCN1CC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2C1
InChIInChI=1S/C25H28FN5O2/c26-22-6-5-16(12-23-19-3-1-2-4-20(19)24(32)29-28-23)11-21(22)25(33)31-9-7-17-13-30(10-8-27)14-18(17)15-31/h1-6,11,17-18H,7-10,12-15,27H2,(H,29,32)
InChIKeyWWADMPKJXAYEGY-UHFFFAOYSA-N
XLogP2.01
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
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
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 126699570
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[[3-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 129261855
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[4-fluoro-3-[(3R)-3-[methyl(2-pyridin-2-ylethyl)amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 122441444

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 56833021) is 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is NCCN1CC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2C1.
What is the InChIKey of 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is WWADMPKJXAYEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-22-6-5-16(12-23-19-3-1-2-4-20(19)24(32)29-28-23)11-21(22)25(33)31-9-7-17-13-30(10-8-27)14-18(17)15-31/h1-6,11,17-18H,7-10,12-15,27H2,(H,29,32).
What are the key properties of 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 449.53 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56833021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).