2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide

C27H25N3O4 — CID 18591157

IUPAC2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3
InChIInChI=1S/C27H25N3O4/c1-18-7-5-6-10-22(18)29-26(31)17-30-23-15-25-24(33-11-12-34-25)14-19(23)13-20(27(30)32)16-28-21-8-3-2-4-9-21/h2-10,13-15,28H,11-12,16-17H2,1H3,(H,29,31)
InChIKeyUYTAJBXTJBXBSC-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.33
Rot. Bonds6

About 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide

2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide (PubChem CID 18591157) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide
PubChem CID18591157
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3
InChIInChI=1S/C27H25N3O4/c1-18-7-5-6-10-22(18)29-26(31)17-30-23-15-25-24(33-11-12-34-25)14-19(23)13-20(27(30)32)16-28-21-8-3-2-4-9-21/h2-10,13-15,28H,11-12,16-17H2,1H3,(H,29,31)
InChIKeyUYTAJBXTJBXBSC-UHFFFAOYSA-N
XLogP4.33
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide (CID 18591157) is 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3.
What is the InChIKey of 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is UYTAJBXTJBXBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-18-7-5-6-10-22(18)29-26(31)17-30-23-15-25-24(33-11-12-34-25)14-19(23)13-20(27(30)32)16-28-21-8-3-2-4-9-21/h2-10,13-15,28H,11-12,16-17H2,1H3,(H,29,31).
What are the key properties of 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide?
2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 455.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 18591157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).