3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea

C25H27N3O5 — CID 655873

IUPAC3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESO=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1
InChIInChI=1S/C25H27N3O5/c29-24-19(11-18-12-22-23(13-21(18)27-24)33-10-9-32-22)15-28(16-20-7-4-8-31-20)25(30)26-14-17-5-2-1-3-6-17/h1-3,5-6,11-13,20H,4,7-10,14-16H2,(H,26,30)(H,27,29)
InChIKeyOSIKBDFHNSRJFV-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.19
Rot. Bonds6

About 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea

3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea (PubChem CID 655873) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea
PubChem CID655873
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESO=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1
InChIInChI=1S/C25H27N3O5/c29-24-19(11-18-12-22-23(13-21(18)27-24)33-10-9-32-22)15-28(16-20-7-4-8-31-20)25(30)26-14-17-5-2-1-3-6-17/h1-3,5-6,11-13,20H,4,7-10,14-16H2,(H,26,30)(H,27,29)
InChIKeyOSIKBDFHNSRJFV-UHFFFAOYSA-N
XLogP3.19
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea (CID 655873) is 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea is O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1.
What is the InChIKey of 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
The InChIKey is OSIKBDFHNSRJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c29-24-19(11-18-12-22-23(13-21(18)27-24)33-10-9-32-22)15-28(16-20-7-4-8-31-20)25(30)26-14-17-5-2-1-3-6-17/h1-3,5-6,11-13,20H,4,7-10,14-16H2,(H,26,30)(H,27,29).
What are the key properties of 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea?
3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea has a molecular weight of 449.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 655873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).