N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide

C23H32FN5O — CID 86894390

IUPACN-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide
SMILESCC(C)(C)CC(NC(=O)CN1CCCN(c2cccnn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H32FN5O/c1-23(2,3)16-20(18-7-9-19(24)10-8-18)26-22(30)17-28-12-5-13-29(15-14-28)21-6-4-11-25-27-21/h4,6-11,20H,5,12-17H2,1-3H3,(H,26,30)
InChIKeyPIAKHNVKBKPXSM-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.42
Rot. Bonds6

About N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide

N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide (PubChem CID 86894390) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide
PubChem CID86894390
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC NameN-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide
SMILESCC(C)(C)CC(NC(=O)CN1CCCN(c2cccnn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H32FN5O/c1-23(2,3)16-20(18-7-9-19(24)10-8-18)26-22(30)17-28-12-5-13-29(15-14-28)21-6-4-11-25-27-21/h4,6-11,20H,5,12-17H2,1-3H3,(H,26,30)
InChIKeyPIAKHNVKBKPXSM-UHFFFAOYSA-N
XLogP3.42
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 87017122
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-thiomorpholin-4-ylacetamide
CID 86889513
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[3-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119920123
(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol
CID 124874313
N-[(1R)-1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(tetrazol-1-yl)acetamide
CID 51954474
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653251
2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide
CID 86895470
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 124544976
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 56684572
2-(4-pyridazin-3-ylpiperazin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 138992592
2-(cyclopropylmethylamino)-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide;hydrochloride
CID 119724732

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide (CID 86894390) is N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide is CC(C)(C)CC(NC(=O)CN1CCCN(c2cccnn2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide?
The InChIKey is PIAKHNVKBKPXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-23(2,3)16-20(18-7-9-19(24)10-8-18)26-22(30)17-28-12-5-13-29(15-14-28)21-6-4-11-25-27-21/h4,6-11,20H,5,12-17H2,1-3H3,(H,26,30).
What are the key properties of N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide?
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 86894390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).