methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

C21H20N2O5 — CID 66501613

IUPACmethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cc2c(=O)n(Cc3ccc4c(c3)OCCCO4)ccc2nc1C
InChIInChI=1S/C21H20N2O5/c1-13-15(21(25)26-2)11-16-17(22-13)6-7-23(20(16)24)12-14-4-5-18-19(10-14)28-9-3-8-27-18/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyOBURXESTMLJIMJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.70
Rot. Bonds3

About methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate (PubChem CID 66501613) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
PubChem CID66501613
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cc2c(=O)n(Cc3ccc4c(c3)OCCCO4)ccc2nc1C
InChIInChI=1S/C21H20N2O5/c1-13-15(21(25)26-2)11-16-17(22-13)6-7-23(20(16)24)12-14-4-5-18-19(10-14)28-9-3-8-27-18/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyOBURXESTMLJIMJ-UHFFFAOYSA-N
XLogP2.70
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide
CID 66501783
methyl 6-(2-hydroxyethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 43864511
N-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]acetamide
CID 66508988
methyl 6-(2-methoxyethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 20855188
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507243
2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66501542
ethyl 6-[(3,4-difluorophenyl)methyl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 169248811
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-(3-methylbutyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507244
6-[(4-methoxyphenyl)methyl]-2-methyl-3-(pyrrolidine-1-carbonyl)-1,6-naphthyridin-5-one
CID 20946748
methyl 6-cyclopropyl-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 43864520
methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 66507437
2-cycloheptyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507211

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate?
The IUPAC name of methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate (CID 66501613) is methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate is COC(=O)c1cc2c(=O)n(Cc3ccc4c(c3)OCCCO4)ccc2nc1C.
What is the InChIKey of methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate?
The InChIKey is OBURXESTMLJIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13-15(21(25)26-2)11-16-17(22-13)6-7-23(20(16)24)12-14-4-5-18-19(10-14)28-9-3-8-27-18/h4-7,10-11H,3,8-9,12H2,1-2H3.
What are the key properties of methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate?
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 66501613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).