N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C19H21N3O4 — CID 122277458

IUPACN-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCn1nc2c(cc1=O)CCCC2)c1cccc2c1OCCO2
InChIInChI=1S/C19H21N3O4/c23-17-12-13-4-1-2-6-15(13)21-22(17)9-8-20-19(24)14-5-3-7-16-18(14)26-11-10-25-16/h3,5,7,12H,1-2,4,6,8-11H2,(H,20,24)
InChIKeyIBGNJBVWACXAIM-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.32
Rot. Bonds4

About N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 122277458) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID122277458
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCCn1nc2c(cc1=O)CCCC2)c1cccc2c1OCCO2
InChIInChI=1S/C19H21N3O4/c23-17-12-13-4-1-2-6-15(13)21-22(17)9-8-20-19(24)14-5-3-7-16-18(14)26-11-10-25-16/h3,5,7,12H,1-2,4,6,8-11H2,(H,20,24)
InChIKeyIBGNJBVWACXAIM-UHFFFAOYSA-N
XLogP1.32
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide with MolForge

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Related Compounds

2-chloro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122160633
N-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)ethyl]benzamide
CID 46961824
3-methyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277171
3-(dimethylamino)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277262
2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280423
5-bromo-2-methyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277460
4-fluoro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277170
2-(4-methylbenzoyl)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280397
3-chloro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280591
3,4-dimethyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277173
2,4-difluoro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280389
1-methyl-6-oxo-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]pyridazine-3-carboxamide
CID 122277284

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 122277458) is N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCCn1nc2c(cc1=O)CCCC2)c1cccc2c1OCCO2.
What is the InChIKey of N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is IBGNJBVWACXAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-17-12-13-4-1-2-6-15(13)21-22(17)9-8-20-19(24)14-5-3-7-16-18(14)26-11-10-25-16/h3,5,7,12H,1-2,4,6,8-11H2,(H,20,24).
What are the key properties of N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 122277458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).