(5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

C15H20N4O3 — CID 110143133

IUPAC(5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCN1C(=O)CCC[C@H]2CN(C(=O)c3ccc(=O)[nH]n3)CC[C@H]21
InChIInChI=1S/C15H20N4O3/c1-18-12-7-8-19(9-10(12)3-2-4-14(18)21)15(22)11-5-6-13(20)17-16-11/h5-6,10,12H,2-4,7-9H2,1H3,(H,17,20)/t10-,12+/m0/s1
InChIKeySOLJKNYKCVOELE-CMPLNLGQSA-N
MW304.35 g/mol
LogP0.24
Rot. Bonds1

About (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

(5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 110143133) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID110143133
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name(5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCN1C(=O)CCC[C@H]2CN(C(=O)c3ccc(=O)[nH]n3)CC[C@H]21
InChIInChI=1S/C15H20N4O3/c1-18-12-7-8-19(9-10(12)3-2-4-14(18)21)15(22)11-5-6-13(20)17-16-11/h5-6,10,12H,2-4,7-9H2,1H3,(H,17,20)/t10-,12+/m0/s1
InChIKeySOLJKNYKCVOELE-CMPLNLGQSA-N
XLogP0.24
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one with MolForge

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Related Compounds

(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
3-(3-methyl-4-oxopiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 102979094
3-[4-(dimethylamino)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 110483200
3-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 95845426
3-(3,5-dimethylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 5227998
3-(3,4-dimethylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 103709631
methyl 1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 78919715
3-[3-(aminomethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 103805953
3-[3-(furan-2-yl)pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 110667360
3-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyridazin-6-one
CID 131691221
3-(4-propylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 103720325
3-[3-[(propan-2-ylamino)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 103805714

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 110143133) is (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is CN1C(=O)CCC[C@H]2CN(C(=O)c3ccc(=O)[nH]n3)CC[C@H]21.
What is the InChIKey of (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is SOLJKNYKCVOELE-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-18-12-7-8-19(9-10(12)3-2-4-14(18)21)15(22)11-5-6-13(20)17-16-11/h5-6,10,12H,2-4,7-9H2,1H3,(H,17,20)/t10-,12+/m0/s1.
What are the key properties of (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 304.35 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 110143133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).