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

C27H26FN5O — CID 158037865

IUPAC6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESO=C1Cc2cc3c(cc2CN1[C@@H]1CCCN(Cc2ccccc2F)C1)C(c1ccnnc1)=NC3
InChIInChI=1S/C27H26FN5O/c28-25-6-2-1-4-19(25)15-32-9-3-5-23(17-32)33-16-22-11-24-21(10-20(22)12-26(33)34)13-29-27(24)18-7-8-30-31-14-18/h1-2,4,6-8,10-11,14,23H,3,5,9,12-13,15-17H2/t23-/m1/s1
InChIKeyFHZGGGNKAYYQQI-HSZRJFAPSA-N
MW455.54 g/mol
LogP3.52
Rot. Bonds4

About 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-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 158037865) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID158037865
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESO=C1Cc2cc3c(cc2CN1[C@@H]1CCCN(Cc2ccccc2F)C1)C(c1ccnnc1)=NC3
InChIInChI=1S/C27H26FN5O/c28-25-6-2-1-4-19(25)15-32-9-3-5-23(17-32)33-16-22-11-24-21(10-20(22)12-26(33)34)13-29-27(24)18-7-8-30-31-14-18/h1-2,4,6-8,10-11,14,23H,3,5,9,12-13,15-17H2/t23-/m1/s1
InChIKeyFHZGGGNKAYYQQI-HSZRJFAPSA-N
XLogP3.52
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 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) is 6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is O=C1Cc2cc3c(cc2CN1[C@@H]1CCCN(Cc2ccccc2F)C1)C(c1ccnnc1)=NC3.
What is the InChIKey of 6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is FHZGGGNKAYYQQI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26FN5O/c28-25-6-2-1-4-19(25)15-32-9-3-5-23(17-32)33-16-22-11-24-21(10-20(22)12-26(33)34)13-29-27(24)18-7-8-30-31-14-18/h1-2,4,6-8,10-11,14,23H,3,5,9,12-13,15-17H2/t23-/m1/s1.
What are the key properties of 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-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 455.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 158037865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).