3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one

C26H22N2O4 — CID 143465491

IUPAC3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one
SMILESCC1=CC2CC2C(Cn2cc(C(=O)c3ccc4c(c3)OCCO4)c(=O)c3ccccc32)=N1
InChIInChI=1S/C26H22N2O4/c1-15-10-17-11-19(17)21(27-15)14-28-13-20(26(30)18-4-2-3-5-22(18)28)25(29)16-6-7-23-24(12-16)32-9-8-31-23/h2-7,10,12-13,17,19H,8-9,11,14H2,1H3
InChIKeyXUMQOFRMORVSQS-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.00
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one

3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one (PubChem CID 143465491) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one
PubChem CID143465491
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one
SMILESCC1=CC2CC2C(Cn2cc(C(=O)c3ccc4c(c3)OCCO4)c(=O)c3ccccc32)=N1
InChIInChI=1S/C26H22N2O4/c1-15-10-17-11-19(17)21(27-15)14-28-13-20(26(30)18-4-2-3-5-22(18)28)25(29)16-6-7-23-24(12-16)32-9-8-31-23/h2-7,10,12-13,17,19H,8-9,11,14H2,1H3
InChIKeyXUMQOFRMORVSQS-UHFFFAOYSA-N
XLogP4.00
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one (CID 143465491) is 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one is CC1=CC2CC2C(Cn2cc(C(=O)c3ccc4c(c3)OCCO4)c(=O)c3ccccc32)=N1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one?
The InChIKey is XUMQOFRMORVSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-15-10-17-11-19(17)21(27-15)14-28-13-20(26(30)18-4-2-3-5-22(18)28)25(29)16-6-7-23-24(12-16)32-9-8-31-23/h2-7,10,12-13,17,19H,8-9,11,14H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one?
3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one has a molecular weight of 426.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one is sourced from PubChem (CID 143465491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).