(3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one

C20H22N4OS — CID 30103875

IUPAC(3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one
SMILESCc1cc(C)c2c(-c3ccccc3)nc(S[C@@H]3CCCCNC3=O)n2n1
InChIInChI=1S/C20H22N4OS/c1-13-12-14(2)23-24-18(13)17(15-8-4-3-5-9-15)22-20(24)26-16-10-6-7-11-21-19(16)25/h3-5,8-9,12,16H,6-7,10-11H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyIYKGXVHEDPNGMF-MRXNPFEDSA-N
MW366.49 g/mol
LogP3.77
Rot. Bonds3

About (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one

(3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one (PubChem CID 30103875) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one.

Molecular Properties

Compound Name(3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one
PubChem CID30103875
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name(3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one
SMILESCc1cc(C)c2c(-c3ccccc3)nc(S[C@@H]3CCCCNC3=O)n2n1
InChIInChI=1S/C20H22N4OS/c1-13-12-14(2)23-24-18(13)17(15-8-4-3-5-9-15)22-20(24)26-16-10-6-7-11-21-19(16)25/h3-5,8-9,12,16H,6-7,10-11H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyIYKGXVHEDPNGMF-MRXNPFEDSA-N
XLogP3.77
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one with MolForge

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Related Compounds

(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one
CID 136675126
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one
CID 51304237
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 42894818
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
CID 18133551
7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135689233
3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 46683972
3-cyclopentyl-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 42930272
3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 18133553
(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 41157226
3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
CID 42887118
3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 51319975
(3R)-3-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 40791691

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one?
The IUPAC name of (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one (CID 30103875) is (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one.
What is the SMILES notation for (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one?
The canonical SMILES for (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one is Cc1cc(C)c2c(-c3ccccc3)nc(S[C@@H]3CCCCNC3=O)n2n1.
What is the InChIKey of (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one?
The InChIKey is IYKGXVHEDPNGMF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-12-14(2)23-24-18(13)17(15-8-4-3-5-9-15)22-20(24)26-16-10-6-7-11-21-19(16)25/h3-5,8-9,12,16H,6-7,10-11H2,1-2H3,(H,21,25)/t16-/m1/s1.
What are the key properties of (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one?
(3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one has a molecular weight of 366.49 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one is sourced from PubChem (CID 30103875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).