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

C23H23N3O6 — CID 45355422

IUPAC3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C23H23N3O6/c27-21(9-10-26-16-5-1-2-6-17(16)32-23(26)29)24-11-13-25(14-12-24)22(28)20-15-30-18-7-3-4-8-19(18)31-20/h1-8,20H,9-15H2
InChIKeyZDYPKJRYUPRCOG-UHFFFAOYSA-N
MW437.45 g/mol
LogP1.50
Rot. Bonds4

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

3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 45355422) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID45355422
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2ccccc21)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C23H23N3O6/c27-21(9-10-26-16-5-1-2-6-17(16)32-23(26)29)24-11-13-25(14-12-24)22(28)20-15-30-18-7-3-4-8-19(18)31-20/h1-8,20H,9-15H2
InChIKeyZDYPKJRYUPRCOG-UHFFFAOYSA-N
XLogP1.50
TPSA94.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one (CID 45355422) is 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2ccccc21)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is ZDYPKJRYUPRCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c27-21(9-10-26-16-5-1-2-6-17(16)32-23(26)29)24-11-13-25(14-12-24)22(28)20-15-30-18-7-3-4-8-19(18)31-20/h1-8,20H,9-15H2.
What are the key properties of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one?
3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 437.45 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 45355422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).