2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone

C27H24N4O3 — CID 42909454

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C27H24N4O3/c32-27(24-18-33-22-12-6-7-13-23(22)34-24)31-16-14-30(15-17-31)26-20-10-4-5-11-21(20)28-25(29-26)19-8-2-1-3-9-19/h1-13,24H,14-18H2
InChIKeyMWZMUWRDUBGORL-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.79
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone (PubChem CID 42909454) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone
PubChem CID42909454
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C27H24N4O3/c32-27(24-18-33-22-12-6-7-13-23(22)34-24)31-16-14-30(15-17-31)26-20-10-4-5-11-21(20)28-25(29-26)19-8-2-1-3-9-19/h1-13,24H,14-18H2
InChIKeyMWZMUWRDUBGORL-UHFFFAOYSA-N
XLogP3.79
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(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
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 118786714
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 125175537
[4-(2-cyclopropylquinoline-4-carbonyl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 31368629
[(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
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56807662
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
phenyl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 2480686

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone (CID 42909454) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone?
The InChIKey is MWZMUWRDUBGORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c32-27(24-18-33-22-12-6-7-13-23(22)34-24)31-16-14-30(15-17-31)26-20-10-4-5-11-21(20)28-25(29-26)19-8-2-1-3-9-19/h1-13,24H,14-18H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone has a molecular weight of 452.51 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 42909454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).