N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

C25H23FN4O4 — CID 23601445

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
SMILESCc1c2cnn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H23FN4O4/c1-15-20-11-28-30(13-23(31)27-10-18-5-8-21-22(9-18)34-14-33-21)25(32)24(20)16(2)29(15)12-17-3-6-19(26)7-4-17/h3-9,11H,10,12-14H2,1-2H3,(H,27,31)
InChIKeySDRDECCSDDPDMX-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.05
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (PubChem CID 23601445) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
PubChem CID23601445
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
SMILESCc1c2cnn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H23FN4O4/c1-15-20-11-28-30(13-23(31)27-10-18-5-8-21-22(9-18)34-14-33-21)25(32)24(20)16(2)29(15)12-17-3-6-19(26)7-4-17/h3-9,11H,10,12-14H2,1-2H3,(H,27,31)
InChIKeySDRDECCSDDPDMX-UHFFFAOYSA-N
XLogP3.05
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601533
N-(4-fluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601439
2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 6620213
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 93168294
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891461
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide
CID 23601384
2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-propylacetamide
CID 23601687
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 53155597
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836377
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide (CID 23601445) is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is Cc1c2cnn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
The InChIKey is SDRDECCSDDPDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-15-20-11-28-30(13-23(31)27-10-18-5-8-21-22(9-18)34-14-33-21)25(32)24(20)16(2)29(15)12-17-3-6-19(26)7-4-17/h3-9,11H,10,12-14H2,1-2H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide has a molecular weight of 462.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide is sourced from PubChem (CID 23601445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).