6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C28H28FN5O2 — CID 147429733

IUPAC6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCOc1cccc(F)c1CN1CCC(N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnnc2)CC1
InChIInChI=1S/C28H28FN5O2/c1-36-26-4-2-3-25(29)24(26)17-33-9-6-22(7-10-33)34-16-21-12-23-20(11-19(21)13-27(34)35)14-30-28(23)18-5-8-31-32-15-18/h2-5,8,11-12,15,22H,6-7,9-10,13-14,16-17H2,1H3
InChIKeyDUCCLUVEBJJWKM-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.52
Rot. Bonds5

About 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 147429733) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID147429733
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCOc1cccc(F)c1CN1CCC(N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnnc2)CC1
InChIInChI=1S/C28H28FN5O2/c1-36-26-4-2-3-25(29)24(26)17-33-9-6-22(7-10-33)34-16-21-12-23-20(11-19(21)13-27(34)35)14-30-28(23)18-5-8-31-32-15-18/h2-5,8,11-12,15,22H,6-7,9-10,13-14,16-17H2,1H3
InChIKeyDUCCLUVEBJJWKM-UHFFFAOYSA-N
XLogP3.52
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one with MolForge

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Related Compounds

6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158037865
6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146932189
6-[(3R)-1-benzylpiperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methoxypyrimidin-5-yl)-6-[(3-methylphenyl)methyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3-methylphenyl)methyl]-3-pyrimidin-5-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 159527935
6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 161435545
6-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101116
6-[(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158647044
6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 147438150
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 160990175
6-[2-(2-methoxyphenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146943710
6-(1-benzyl-5,5-difluoropiperidin-3-yl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 149408727
(5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one
CID 159630089
6-[(2-fluoro-6-methoxyphenyl)methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929581

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 147429733) is 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is COc1cccc(F)c1CN1CCC(N2Cc3cc4c(cc3CC2=O)CN=C4c2ccnnc2)CC1.
What is the InChIKey of 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is DUCCLUVEBJJWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-36-26-4-2-3-25(29)24(26)17-33-9-6-22(7-10-33)34-16-21-12-23-20(11-19(21)13-27(34)35)14-30-28(23)18-5-8-31-32-15-18/h2-5,8,11-12,15,22H,6-7,9-10,13-14,16-17H2,1H3.
What are the key properties of 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 485.56 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 147429733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).