methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate

C12H14N2O3 — CID 142494934

IUPACmethyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate
SMILESCOC(=O)c1cnc2c(c1)OCCC1(CC1)N2
InChIInChI=1S/C12H14N2O3/c1-16-11(15)8-6-9-10(13-7-8)14-12(2-3-12)4-5-17-9/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyFAJSUTQDMLDABV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.60
Rot. Bonds1

About methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate

methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate (PubChem CID 142494934) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate.

Molecular Properties

Compound Namemethyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate
PubChem CID142494934
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate
SMILESCOC(=O)c1cnc2c(c1)OCCC1(CC1)N2
InChIInChI=1S/C12H14N2O3/c1-16-11(15)8-6-9-10(13-7-8)14-12(2-3-12)4-5-17-9/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyFAJSUTQDMLDABV-UHFFFAOYSA-N
XLogP1.60
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate?
The IUPAC name of methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate (CID 142494934) is methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate.
What is the SMILES notation for methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate?
The canonical SMILES for methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate is COC(=O)c1cnc2c(c1)OCCC1(CC1)N2.
What is the InChIKey of methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate?
The InChIKey is FAJSUTQDMLDABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-16-11(15)8-6-9-10(13-7-8)14-12(2-3-12)4-5-17-9/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate?
methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate is sourced from PubChem (CID 142494934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).