(1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid

C19H23FN4O2 — CID 154914836

IUPAC(1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid
SMILESCN1CC[C@H]2CC[C@@H](C1)N2c1ccc(-c2ccc(F)cc2)nn1.O=CO
InChIInChI=1S/C18H21FN4.CH2O2/c1-22-11-10-15-6-7-16(12-22)23(15)18-9-8-17(20-21-18)13-2-4-14(19)5-3-13;2-1-3/h2-5,8-9,15-16H,6-7,10-12H2,1H3;1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyJLYYWGURBQOCEI-RCPFAERMSA-N
MW358.42 g/mol
LogP2.66
Rot. Bonds2

About (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid

(1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid (PubChem CID 154914836) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid.

Molecular Properties

Compound Name(1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid
PubChem CID154914836
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name(1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid
SMILESCN1CC[C@H]2CC[C@@H](C1)N2c1ccc(-c2ccc(F)cc2)nn1.O=CO
InChIInChI=1S/C18H21FN4.CH2O2/c1-22-11-10-15-6-7-16(12-22)23(15)18-9-8-17(20-21-18)13-2-4-14(19)5-3-13;2-1-3/h2-5,8-9,15-16H,6-7,10-12H2,1H3;1H,(H,2,3)/t15-,16+;/m1./s1
InChIKeyJLYYWGURBQOCEI-RCPFAERMSA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[6-(4-fluorophenyl)pyridazin-3-yl]pyrrolidin-3-ol
CID 56770273
1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-amine
CID 56770269
4-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]-2-methylmorpholine
CID 133271900
3-ethylsulfanyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]azepane
CID 133311303
3-(4-fluorophenyl)-6-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyridazine
CID 133341779
9-methyl-3-[6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]-3,9-diazabicyclo[3.3.1]nonane
CID 16662417
N-cyclopentyl-2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]propanamide
CID 133287682
3-(4-fluorophenyl)-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine
CID 133412730
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 53004866
[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384643
4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole
CID 124744189
3-(4-cyclohexyloxypiperidin-1-yl)-6-(4-fluorophenyl)pyridazine
CID 133278346

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid?
The IUPAC name of (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid (CID 154914836) is (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid.
What is the SMILES notation for (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid?
The canonical SMILES for (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid is CN1CC[C@H]2CC[C@@H](C1)N2c1ccc(-c2ccc(F)cc2)nn1.O=CO.
What is the InChIKey of (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid?
The InChIKey is JLYYWGURBQOCEI-RCPFAERMSA-N. The full InChI is InChI=1S/C18H21FN4.CH2O2/c1-22-11-10-15-6-7-16(12-22)23(15)18-9-8-17(20-21-18)13-2-4-14(19)5-3-13;2-1-3/h2-5,8-9,15-16H,6-7,10-12H2,1H3;1H,(H,2,3)/t15-,16+;/m1./s1.
What are the key properties of (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid?
(1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid has a molecular weight of 358.42 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[6-(4-fluorophenyl)pyridazin-3-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane;formic acid is sourced from PubChem (CID 154914836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).