N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

C16H14Cl2N2O4 — CID 22734027

IUPACN-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESCOc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1OCCCO2
InChIInChI=1S/C16H14Cl2N2O4/c1-22-12-4-3-9(14-15(12)24-6-2-5-23-14)16(21)20-13-10(17)7-19-8-11(13)18/h3-4,7-8H,2,5-6H2,1H3,(H,19,20,21)
InChIKeyNYVQXCXUFQGBLA-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.81
Rot. Bonds3

About N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (PubChem CID 22734027) has the molecular formula C16H14Cl2N2O4 and a molecular weight of 369.20 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
PubChem CID22734027
Molecular FormulaC16H14Cl2N2O4
Molecular Weight369.20 g/mol
Exact Mass368.03
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESCOc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1OCCCO2
InChIInChI=1S/C16H14Cl2N2O4/c1-22-12-4-3-9(14-15(12)24-6-2-5-23-14)16(21)20-13-10(17)7-19-8-11(13)18/h3-4,7-8H,2,5-6H2,1H3,(H,19,20,21)
InChIKeyNYVQXCXUFQGBLA-UHFFFAOYSA-N
XLogP3.81
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide with MolForge

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Related Compounds

N-(3,5-dichloro-4-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 22734457
N-(3,5-dichloro-4-pyridinyl)-7-methoxy-1-benzofuran-4-carboxamide
CID 22734346
3-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,5-dichloro-4-pyridinyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-carboxamide
CID 22734461
sodium;N-(3,5-dichloro-4-pyridinyl)-6-methoxy-[1]benzofuro[2,3-d]pyridazine-9-carboxamide;hydride
CID 172996861
N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-phenyl-1-benzofuran-4-carboxamide
CID 22733967
7-N-(3,5-dichloro-4-pyridinyl)-2-N-ethyl-4-methoxy-1-benzofuran-2,7-dicarboxamide
CID 143332294
N-(3,5-dichloro-4-pyridinyl)-7-methoxy-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 22734263
7-amino-N-(3,5-dichloro-4-pyridinyl)-1-methoxydibenzofuran-4-carboxamide
CID 141311762
N-(3,5-dichloro-4-pyridinyl)-7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 22663199
8-(cyclopropanecarbonylamino)-N-(3,5-dichloro-4-pyridinyl)-4-methoxydibenzofuran-1-carboxamide
CID 11202218
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone
CID 149447168
N-(3,5-dichloro-4-pyridinyl)-6-methoxy-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-9-carboxamide
CID 11546231

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (CID 22734027) is N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c1OCCCO2.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The InChIKey is NYVQXCXUFQGBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4/c1-22-12-4-3-9(14-15(12)24-6-2-5-23-14)16(21)20-13-10(17)7-19-8-11(13)18/h3-4,7-8H,2,5-6H2,1H3,(H,19,20,21).
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide has a molecular weight of 369.20 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is sourced from PubChem (CID 22734027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).