2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one

C22H22N4O3 — CID 17496133

IUPAC2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)NC1c1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22N4O3/c1-25-13-16(21-23-22(27)15-6-3-4-7-17(15)26(21)2)20(24-25)14-8-9-18-19(12-14)29-11-5-10-28-18/h3-4,6-9,12-13,21H,5,10-11H2,1-2H3,(H,23,27)
InChIKeyKDDADMZUQXFJTJ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.13
Rot. Bonds2

About 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one

2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one (PubChem CID 17496133) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one
PubChem CID17496133
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one
SMILESCN1c2ccccc2C(=O)NC1c1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22N4O3/c1-25-13-16(21-23-22(27)15-6-3-4-7-17(15)26(21)2)20(24-25)14-8-9-18-19(12-14)29-11-5-10-28-18/h3-4,6-9,12-13,21H,5,10-11H2,1-2H3,(H,23,27)
InChIKeyKDDADMZUQXFJTJ-UHFFFAOYSA-N
XLogP3.13
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one (CID 17496133) is 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one is CN1c2ccccc2C(=O)NC1c1cn(C)nc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one?
The InChIKey is KDDADMZUQXFJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-25-13-16(21-23-22(27)15-6-3-4-7-17(15)26(21)2)20(24-25)14-8-9-18-19(12-14)29-11-5-10-28-18/h3-4,6-9,12-13,21H,5,10-11H2,1-2H3,(H,23,27).
What are the key properties of 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one?
2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one has a molecular weight of 390.44 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one is sourced from PubChem (CID 17496133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).