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

C13H18N4O3 — CID 131691221

IUPAC3-[(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
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccc(=O)[nH]n3)C[C@@H]2C1
InChIInChI=1S/C13H18N4O3/c1-16-4-5-20-11-8-17(7-9(11)6-16)13(19)10-2-3-12(18)15-14-10/h2-3,9,11H,4-8H2,1H3,(H,15,18)/t9-,11+/m0/s1
InChIKeyRKZHSWXRCOFVKF-GXSJLCMTSA-N
MW278.31 g/mol
LogP-0.83
Rot. Bonds1

About 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

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 (PubChem CID 131691221) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID131691221
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-[(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
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccc(=O)[nH]n3)C[C@@H]2C1
InChIInChI=1S/C13H18N4O3/c1-16-4-5-20-11-8-17(7-9(11)6-16)13(19)10-2-3-12(18)15-14-10/h2-3,9,11H,4-8H2,1H3,(H,15,18)/t9-,11+/m0/s1
InChIKeyRKZHSWXRCOFVKF-GXSJLCMTSA-N
XLogP-0.83
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-(3,5-dimethylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 5227998
3-(3,4-dimethylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 103709631
3-[2-(hydroxymethyl)morpholine-4-carbonyl]-1H-pyridazin-6-one
CID 81208326
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(6-chloroimidazo[1,2-a]pyridin-2-yl)methanone
CID 97420184
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
CID 97420155
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
3-(3-methyl-4-oxopiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 102979094
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(cyclohexen-1-yl)methanone
CID 97420169
(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
3-[4-(dimethylamino)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 110483200
3-(4-propylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 103720325
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4,6-dichloro-3-pyridinyl)methanone
CID 131689292

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCO[C@@H]2CN(C(=O)c3ccc(=O)[nH]n3)C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is RKZHSWXRCOFVKF-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-16-4-5-20-11-8-17(7-9(11)6-16)13(19)10-2-3-12(18)15-14-10/h2-3,9,11H,4-8H2,1H3,(H,15,18)/t9-,11+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 278.31 g/mol, XLogP of -0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131691221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).