N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide

C23H22N2O5 — CID 66502679

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
SMILESCOc1cccc(-c2ccc(C(=O)NCc3ccc4c(c3)OCCCO4)c(=O)[nH]2)c1
InChIInChI=1S/C23H22N2O5/c1-28-17-5-2-4-16(13-17)19-8-7-18(23(27)25-19)22(26)24-14-15-6-9-20-21(12-15)30-11-3-10-29-20/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyKUQYCYGNVNDHJZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.14
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 66502679) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
PubChem CID66502679
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
SMILESCOc1cccc(-c2ccc(C(=O)NCc3ccc4c(c3)OCCCO4)c(=O)[nH]2)c1
InChIInChI=1S/C23H22N2O5/c1-28-17-5-2-4-16(13-17)19-8-7-18(23(27)25-19)22(26)24-14-15-6-9-20-21(12-15)30-11-3-10-29-20/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyKUQYCYGNVNDHJZ-UHFFFAOYSA-N
XLogP3.14
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 66502657
7-methoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812704
N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 60508987
N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-6-(4-phenylphenyl)-1H-pyridine-3-carboxamide
CID 66497970
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249481
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 46949198
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]benzamide
CID 100501362
4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride
CID 119756204
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55762586
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 70775866
N-benzyl-6-(3,4-dimethoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 25096901

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide (CID 66502679) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide is COc1cccc(-c2ccc(C(=O)NCc3ccc4c(c3)OCCCO4)c(=O)[nH]2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is KUQYCYGNVNDHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-28-17-5-2-4-16(13-17)19-8-7-18(23(27)25-19)22(26)24-14-15-6-9-20-21(12-15)30-11-3-10-29-20/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 66502679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).