[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone

C22H27FN8O — CID 24666317

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN8O/c23-19-4-2-17(3-5-19)16-28-10-1-11-30(15-14-28)22(32)18-8-12-29(13-9-18)21-7-6-20-24-26-27-31(20)25-21/h2-7,18H,1,8-16H2
InChIKeyLQZRMCGTDZUSNO-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.61
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone (PubChem CID 24666317) has the molecular formula C22H27FN8O and a molecular weight of 438.51 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
PubChem CID24666317
Molecular FormulaC22H27FN8O
Molecular Weight438.51 g/mol
Exact Mass438.23
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN8O/c23-19-4-2-17(3-5-19)16-28-10-1-11-30(15-14-28)22(32)18-8-12-29(13-9-18)21-7-6-20-24-26-27-31(20)25-21/h2-7,18H,1,8-16H2
InChIKeyLQZRMCGTDZUSNO-UHFFFAOYSA-N
XLogP1.61
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 30828730
[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 30839314
[4-[(2-fluorophenyl)methylidene]piperidin-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 154839175
(4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 36907968
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone
CID 70769121
3-[1-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154805794
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 45014849
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55791589
1-[(4-fluorophenyl)methyl]-6-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carbonyl]piperidin-2-one
CID 163358361

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone (CID 24666317) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The InChIKey is LQZRMCGTDZUSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O/c23-19-4-2-17(3-5-19)16-28-10-1-11-30(15-14-28)22(32)18-8-12-29(13-9-18)21-7-6-20-24-26-27-31(20)25-21/h2-7,18H,1,8-16H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone has a molecular weight of 438.51 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 24666317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).