3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one

C26H27FN4O2 — CID 20892180

IUPAC3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCC1CC(C)CN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4F)c3c2=O)C1
InChIInChI=1S/C26H27FN4O2/c1-17-11-18(2)14-29(13-17)24(32)16-31-26(33)25-21(12-28-31)20-8-4-6-10-23(20)30(25)15-19-7-3-5-9-22(19)27/h3-10,12,17-18H,11,13-16H2,1-2H3
InChIKeyDOOODCKSJMUSKA-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.04
Rot. Bonds4

About 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one

3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one (PubChem CID 20892180) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one
PubChem CID20892180
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCC1CC(C)CN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4F)c3c2=O)C1
InChIInChI=1S/C26H27FN4O2/c1-17-11-18(2)14-29(13-17)24(32)16-31-26(33)25-21(12-28-31)20-8-4-6-10-23(20)30(25)15-19-7-3-5-9-22(19)27/h3-10,12,17-18H,11,13-16H2,1-2H3
InChIKeyDOOODCKSJMUSKA-UHFFFAOYSA-N
XLogP4.04
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one
CID 20892082
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-methylcyclohexyl)acetamide
CID 20892210
5-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)pyridazino[4,5-b]indol-4-one
CID 20892013
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 20892220
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 20892184
5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3H-pyridazino[4,5-b]indol-4-one
CID 92668689
6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[3,4-d]pyridazin-4-one
CID 23601497
6-[(2-fluorophenyl)methyl]-5,7-dimethyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-one
CID 23601499
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-methylcyclohexyl)acetamide
CID 6623641
10-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670224
5-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)pyridazino[4,5-b]indol-4-one
CID 20892251
5-methyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyridazino[4,5-b]indol-4-one
CID 20891834

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one (CID 20892180) is 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one is CC1CC(C)CN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4F)c3c2=O)C1.
What is the InChIKey of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one?
The InChIKey is DOOODCKSJMUSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-17-11-18(2)14-29(13-17)24(32)16-31-26(33)25-21(12-28-31)20-8-4-6-10-23(20)30(25)15-19-7-3-5-9-22(19)27/h3-10,12,17-18H,11,13-16H2,1-2H3.
What are the key properties of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one?
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one has a molecular weight of 446.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2-fluorophenyl)methyl]pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 20892180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).