methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate

C18H17NO4 — CID 138675484

IUPACmethyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Oc1ccc(OC)nc1C1(CC1)C2
InChIInChI=1S/C18H17NO4/c1-21-15-6-5-13-16(19-15)18(7-8-18)10-12-4-3-11(17(20)22-2)9-14(12)23-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyLJIXOUDEKAPIFX-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.26
Rot. Bonds2

About methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate

methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate (PubChem CID 138675484) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate
PubChem CID138675484
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Oc1ccc(OC)nc1C1(CC1)C2
InChIInChI=1S/C18H17NO4/c1-21-15-6-5-13-16(19-15)18(7-8-18)10-12-4-3-11(17(20)22-2)9-14(12)23-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyLJIXOUDEKAPIFX-UHFFFAOYSA-N
XLogP3.26
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate?
The IUPAC name of methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate (CID 138675484) is methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate.
What is the SMILES notation for methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate?
The canonical SMILES for methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate is COC(=O)c1ccc2c(c1)Oc1ccc(OC)nc1C1(CC1)C2.
What is the InChIKey of methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate?
The InChIKey is LJIXOUDEKAPIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-15-6-5-13-16(19-15)18(7-8-18)10-12-4-3-11(17(20)22-2)9-14(12)23-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate?
methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate is sourced from PubChem (CID 138675484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).