methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate

C18H19NO4 — CID 155386865

IUPACmethyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Oc1ccc(OC)nc1C(C)(C)C2
InChIInChI=1S/C18H19NO4/c1-18(2)10-12-6-5-11(17(20)22-4)9-14(12)23-13-7-8-15(21-3)19-16(13)18/h5-9H,10H2,1-4H3
InChIKeyDTOZLIXODGPSPK-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.50
Rot. Bonds2

About methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate

methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate (PubChem CID 155386865) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate
PubChem CID155386865
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Oc1ccc(OC)nc1C(C)(C)C2
InChIInChI=1S/C18H19NO4/c1-18(2)10-12-6-5-11(17(20)22-4)9-14(12)23-13-7-8-15(21-3)19-16(13)18/h5-9H,10H2,1-4H3
InChIKeyDTOZLIXODGPSPK-UHFFFAOYSA-N
XLogP3.50
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate with MolForge

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Related Compounds

methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate
CID 138675484
dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
CID 10711221
9-bromo-3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]
CID 138675499
methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate
CID 138675453
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl 6-methoxy-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carboxylate
CID 134206195
methyl 3-methoxyisoquinoline-7-carboxylate
CID 126676671
methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
CID 46844484
methyl 4-[4-(6-methoxy-2-pyridinyl)phenyl]benzoate
CID 171697651
methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 170988495

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate?
The IUPAC name of methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate (CID 155386865) is methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate.
What is the SMILES notation for methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate?
The canonical SMILES for methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate is COC(=O)c1ccc2c(c1)Oc1ccc(OC)nc1C(C)(C)C2.
What is the InChIKey of methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate?
The InChIKey is DTOZLIXODGPSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-18(2)10-12-6-5-11(17(20)22-4)9-14(12)23-13-7-8-15(21-3)19-16(13)18/h5-9H,10H2,1-4H3.
What are the key properties of methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate?
methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate is sourced from PubChem (CID 155386865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).