N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C27H20ClN3O5 — CID 71230097

IUPACN-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1c(=O)c2c(CNC(=O)c3ccc4c(c3)OCCO4)c(=O)c3ccc(Cl)cc3n2c2ccccc21
InChIInChI=1S/C27H20ClN3O5/c1-30-19-4-2-3-5-20(19)31-21-13-16(28)7-8-17(21)25(32)18(24(31)27(30)34)14-29-26(33)15-6-9-22-23(12-15)36-11-10-35-22/h2-9,12-13H,10-11,14H2,1H3,(H,29,33)
InChIKeyIQVQRQRLLZDIML-UHFFFAOYSA-N
MW501.93 g/mol
LogP3.66
Rot. Bonds3

About N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 71230097) has the molecular formula C27H20ClN3O5 and a molecular weight of 501.93 g/mol. Its IUPAC name is N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID71230097
Molecular FormulaC27H20ClN3O5
Molecular Weight501.93 g/mol
Exact Mass501.11
IUPAC NameN-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1c(=O)c2c(CNC(=O)c3ccc4c(c3)OCCO4)c(=O)c3ccc(Cl)cc3n2c2ccccc21
InChIInChI=1S/C27H20ClN3O5/c1-30-19-4-2-3-5-20(19)31-21-13-16(28)7-8-17(21)25(32)18(24(31)27(30)34)14-29-26(33)15-6-9-22-23(12-15)36-11-10-35-22/h2-9,12-13H,10-11,14H2,1H3,(H,29,33)
InChIKeyIQVQRQRLLZDIML-UHFFFAOYSA-N
XLogP3.66
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 71230097) is N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cn1c(=O)c2c(CNC(=O)c3ccc4c(c3)OCCO4)c(=O)c3ccc(Cl)cc3n2c2ccccc21.
What is the InChIKey of N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IQVQRQRLLZDIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O5/c1-30-19-4-2-3-5-20(19)31-21-13-16(28)7-8-17(21)25(32)18(24(31)27(30)34)14-29-26(33)15-6-9-22-23(12-15)36-11-10-35-22/h2-9,12-13H,10-11,14H2,1H3,(H,29,33).
What are the key properties of N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 501.93 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 71230097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).