(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one

C22H30N4O — CID 126771635

IUPAC(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)Cc1ccc([C@H](C)C(=O)N2CCCN(c3cccnn3)CC2)cc1
InChIInChI=1S/C22H30N4O/c1-17(2)16-19-7-9-20(10-8-19)18(3)22(27)26-13-5-12-25(14-15-26)21-6-4-11-23-24-21/h4,6-11,17-18H,5,12-16H2,1-3H3/t18-/m0/s1
InChIKeyHLINLTHZORPWOA-SFHVURJKSA-N
MW366.51 g/mol
LogP3.52
Rot. Bonds5

About (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one

(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 126771635) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID126771635
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)Cc1ccc([C@H](C)C(=O)N2CCCN(c3cccnn3)CC2)cc1
InChIInChI=1S/C22H30N4O/c1-17(2)16-19-7-9-20(10-8-19)18(3)22(27)26-13-5-12-25(14-15-26)21-6-4-11-23-24-21/h4,6-11,17-18H,5,12-16H2,1-3H3/t18-/m0/s1
InChIKeyHLINLTHZORPWOA-SFHVURJKSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one with MolForge

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Related Compounds

(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 98694188
2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 126777762
(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 86945380
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 126771039
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 100843241
2-phenoxy-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060337
N-[1-(4-pyrazol-1-ylphenyl)ethyl]-4-pyridazin-3-yl-1,4-diazepane-1-carboxamide
CID 126790973
2-(cyclopentylmethyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)pentan-1-one
CID 126769163
[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 138378659
2-amino-2-[4-(2-methylpropyl)phenyl]-1-pyrrolidin-1-ylethanone
CID 116851302
2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 91904652
3-(4-methylphenoxy)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 56778438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one (CID 126771635) is (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one is CC(C)Cc1ccc([C@H](C)C(=O)N2CCCN(c3cccnn3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is HLINLTHZORPWOA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O/c1-17(2)16-19-7-9-20(10-8-19)18(3)22(27)26-13-5-12-25(14-15-26)21-6-4-11-23-24-21/h4,6-11,17-18H,5,12-16H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one?
(2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 366.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-methylpropyl)phenyl]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 126771635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).