(3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H14N2O5 — CID 893861

IUPAC(3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN1C(=O)c2cccc(NC(=O)[C@H]3COc4ccccc4O3)c2C1=O
InChIInChI=1S/C18H14N2O5/c1-20-17(22)10-5-4-6-11(15(10)18(20)23)19-16(21)14-9-24-12-7-2-3-8-13(12)25-14/h2-8,14H,9H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyUFRLLBZRSCTDMP-CQSZACIVSA-N
MW338.32 g/mol
LogP1.69
Rot. Bonds2

About (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 893861) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID893861
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN1C(=O)c2cccc(NC(=O)[C@H]3COc4ccccc4O3)c2C1=O
InChIInChI=1S/C18H14N2O5/c1-20-17(22)10-5-4-6-11(15(10)18(20)23)19-16(21)14-9-24-12-7-2-3-8-13(12)25-14/h2-8,14H,9H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyUFRLLBZRSCTDMP-CQSZACIVSA-N
XLogP1.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 23731931
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56508469
(3R)-N-(3-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8503338
N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4172031
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114309728
N-(2-amino-5-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115912259
(3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463995
N-[2-(3-methylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17428929

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 893861) is (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN1C(=O)c2cccc(NC(=O)[C@H]3COc4ccccc4O3)c2C1=O.
What is the InChIKey of (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UFRLLBZRSCTDMP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-20-17(22)10-5-4-6-11(15(10)18(20)23)19-16(21)14-9-24-12-7-2-3-8-13(12)25-14/h2-8,14H,9H2,1H3,(H,19,21)/t14-/m1/s1.
What are the key properties of (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 893861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).