(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C15H17N5O3 — CID 155916430

IUPAC(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1cnc3cccnn13)C2
InChIInChI=1S/C15H17N5O3/c1-18-11-7-19(6-10(14(18)21)8-23-9-11)15(22)12-5-16-13-3-2-4-17-20(12)13/h2-5,10-11H,6-9H2,1H3/t10-,11+/m1/s1
InChIKeyWDYLKQURZKNMNN-MNOVXSKESA-N
MW315.33 g/mol
LogP-0.34
Rot. Bonds1

About (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155916430) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155916430
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1cnc3cccnn13)C2
InChIInChI=1S/C15H17N5O3/c1-18-11-7-19(6-10(14(18)21)8-23-9-11)15(22)12-5-16-13-3-2-4-17-20(12)13/h2-5,10-11H,6-9H2,1H3/t10-,11+/m1/s1
InChIKeyWDYLKQURZKNMNN-MNOVXSKESA-N
XLogP-0.34
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R)-7-(6-aminopyridine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910844
(1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155913735
(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091379
(1S,5R)-7-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916249
(5R)-9-(imidazo[1,2-b]pyridazine-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95723889
(1S,5R)-7-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 163312135
formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate
CID 155972751
(1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135106566
methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154569079
N-[(3aR,7aS)-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]acetamide
CID 167759406
(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135103700
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methanone
CID 122560459

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155916430) is (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1cnc3cccnn13)C2.
What is the InChIKey of (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is WDYLKQURZKNMNN-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17N5O3/c1-18-11-7-19(6-10(14(18)21)8-23-9-11)15(22)12-5-16-13-3-2-4-17-20(12)13/h2-5,10-11H,6-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 315.33 g/mol, XLogP of -0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155916430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).