2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C21H23N3O4 — CID 126928490

IUPAC2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C(C1COc2ccccc2O1)N1CC(Cn2nc3c(cc2=O)CCCC3)C1
InChIInChI=1S/C21H23N3O4/c25-20-9-15-5-1-2-6-16(15)22-24(20)12-14-10-23(11-14)21(26)19-13-27-17-7-3-4-8-18(17)28-19/h3-4,7-9,14,19H,1-2,5-6,10-13H2
InChIKeyZMMXRCKHUKPENU-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.42
Rot. Bonds3

About 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126928490) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126928490
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=C(C1COc2ccccc2O1)N1CC(Cn2nc3c(cc2=O)CCCC3)C1
InChIInChI=1S/C21H23N3O4/c25-20-9-15-5-1-2-6-16(15)22-24(20)12-14-10-23(11-14)21(26)19-13-27-17-7-3-4-8-18(17)28-19/h3-4,7-9,14,19H,1-2,5-6,10-13H2
InChIKeyZMMXRCKHUKPENU-UHFFFAOYSA-N
XLogP1.42
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-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-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126929260
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
2-[(1-benzylazetidin-3-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928895
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 25492363
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2-[[1-(1-methylindazole-3-carbonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928146
2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863399
2-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928592
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methanone
CID 9263431

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126928490) is 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=C(C1COc2ccccc2O1)N1CC(Cn2nc3c(cc2=O)CCCC3)C1.
What is the InChIKey of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is ZMMXRCKHUKPENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20-9-15-5-1-2-6-16(15)22-24(20)12-14-10-23(11-14)21(26)19-13-27-17-7-3-4-8-18(17)28-19/h3-4,7-9,14,19H,1-2,5-6,10-13H2.
What are the key properties of 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 381.43 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126928490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).