6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one

C21H25N3O5 — CID 30035791

IUPAC6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1nc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1=O
InChIInChI=1S/C21H25N3O5/c1-27-13-10-24-20(25)8-6-16(22-24)21(26)23-9-2-4-17(23)15-5-7-18-19(14-15)29-12-3-11-28-18/h5-8,14,17H,2-4,9-13H2,1H3/t17-/m1/s1
InChIKeyZVDNSGDNUVNWTK-QGZVFWFLSA-N
MW399.45 g/mol
LogP2.03
Rot. Bonds5

About 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one

6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 30035791) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID30035791
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1nc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1=O
InChIInChI=1S/C21H25N3O5/c1-27-13-10-24-20(25)8-6-16(22-24)21(26)23-9-2-4-17(23)15-5-7-18-19(14-15)29-12-3-11-28-18/h5-8,14,17H,2-4,9-13H2,1H3/t17-/m1/s1
InChIKeyZVDNSGDNUVNWTK-QGZVFWFLSA-N
XLogP2.03
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methoxyethyl)-6-[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]pyridazin-3-one
CID 95579844
2-(2-methoxyethyl)-6-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]pyridazin-3-one
CID 46536603
2-(2-methoxyethyl)-6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]pyridazin-3-one
CID 56807823
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
2-(2-methoxyethyl)-6-[(3S)-3-methylpiperidine-1-carbonyl]pyridazin-3-one
CID 94179531
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
(3,5-dichloro-4-methoxyphenyl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 24513446
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 154750172
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 92628267
2-butyl-6-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]pyridazin-3-one
CID 56816863
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95142953

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one (CID 30035791) is 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1nc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1=O.
What is the InChIKey of 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is ZVDNSGDNUVNWTK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-27-13-10-24-20(25)8-6-16(22-24)21(26)23-9-2-4-17(23)15-5-7-18-19(14-15)29-12-3-11-28-18/h5-8,14,17H,2-4,9-13H2,1H3/t17-/m1/s1.
What are the key properties of 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one?
6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 399.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 30035791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).