(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one

C20H26N4O — CID 98694188

IUPAC(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
SMILESCCC[C@H](C(=O)N1CCCN(c2cccnn2)CC1)c1ccccc1
InChIInChI=1S/C20H26N4O/c1-2-8-18(17-9-4-3-5-10-17)20(25)24-14-7-13-23(15-16-24)19-11-6-12-21-22-19/h3-6,9-12,18H,2,7-8,13-16H2,1H3/t18-/m0/s1
InChIKeyURXAYIONEJIATI-SFHVURJKSA-N
MW338.45 g/mol
LogP3.10
Rot. Bonds5

About (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one

(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one (PubChem CID 98694188) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
PubChem CID98694188
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
SMILESCCC[C@H](C(=O)N1CCCN(c2cccnn2)CC1)c1ccccc1
InChIInChI=1S/C20H26N4O/c1-2-8-18(17-9-4-3-5-10-17)20(25)24-14-7-13-23(15-16-24)19-11-6-12-21-22-19/h3-6,9-12,18H,2,7-8,13-16H2,1H3/t18-/m0/s1
InChIKeyURXAYIONEJIATI-SFHVURJKSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 126777762
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 126771039
2-(cyclopentylmethyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)pentan-1-one
CID 126769163
(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 126771635
2-phenoxy-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060337
3-amino-3-phenyl-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119953611
1-(2-phenylpentanoyl)piperidine-4-carboxylic acid
CID 75416877
1-(4-cyclopentylpiperazin-1-yl)-2-phenylpentan-1-one
CID 55584335
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 55334269
4-(2-phenylpentanoyl)piperazine-1-sulfonamide
CID 56786878
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 100843241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one?
The IUPAC name of (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one (CID 98694188) is (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one.
What is the SMILES notation for (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one?
The canonical SMILES for (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one is CCC[C@H](C(=O)N1CCCN(c2cccnn2)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one?
The InChIKey is URXAYIONEJIATI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-8-18(17-9-4-3-5-10-17)20(25)24-14-7-13-23(15-16-24)19-11-6-12-21-22-19/h3-6,9-12,18H,2,7-8,13-16H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one?
(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one has a molecular weight of 338.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one is sourced from PubChem (CID 98694188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).