7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one

C22H22N4O4 — CID 126896774

IUPAC7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one
SMILESCn1cnc2cc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc2c1=O
InChIInChI=1S/C22H22N4O4/c1-24-14-23-17-12-15(6-7-16(17)21(24)27)25-8-10-26(11-9-25)22(28)20-13-29-18-4-2-3-5-19(18)30-20/h2-7,12,14,20H,8-11,13H2,1H3
InChIKeyURMXEMPQIBEUNT-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.42
Rot. Bonds2

About 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one

7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one (PubChem CID 126896774) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one
PubChem CID126896774
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one
SMILESCn1cnc2cc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc2c1=O
InChIInChI=1S/C22H22N4O4/c1-24-14-23-17-12-15(6-7-16(17)21(24)27)25-8-10-26(11-9-25)22(28)20-13-29-18-4-2-3-5-19(18)30-20/h2-7,12,14,20H,8-11,13H2,1H3
InChIKeyURMXEMPQIBEUNT-UHFFFAOYSA-N
XLogP1.42
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one with MolForge

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Related Compounds

7-[4-(3,4-dihydro-2H-chromene-2-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one
CID 126896825
7-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one
CID 126896832
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
7-[4-(3,4-dihydro-2H-chromene-2-carbonyl)piperazin-1-yl]-3-(2-methoxyethyl)quinazolin-4-one
CID 126898994
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
7-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methylquinazolin-4-one
CID 126896770
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 125175537
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 118786714
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone
CID 42906983
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one?
The IUPAC name of 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one (CID 126896774) is 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one.
What is the SMILES notation for 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one?
The canonical SMILES for 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one is Cn1cnc2cc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc2c1=O.
What is the InChIKey of 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one?
The InChIKey is URMXEMPQIBEUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-24-14-23-17-12-15(6-7-16(17)21(24)27)25-8-10-26(11-9-25)22(28)20-13-29-18-4-2-3-5-19(18)30-20/h2-7,12,14,20H,8-11,13H2,1H3.
What are the key properties of 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one?
7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one has a molecular weight of 406.44 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one is sourced from PubChem (CID 126896774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).