methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate

C16H17NO3 — CID 143293503

IUPACmethyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate
SMILESCOC(=O)C1=CCC(OC2=CCC=C(C)C=C2)=CC=N1
InChIInChI=1S/C16H17NO3/c1-12-4-3-5-13(7-6-12)20-14-8-9-15(16(18)19-2)17-11-10-14/h4-7,9-11H,3,8H2,1-2H3
InChIKeyMOUPWQGDSYQVKA-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.21
Rot. Bonds3

About methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate

methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate (PubChem CID 143293503) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate
PubChem CID143293503
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate
SMILESCOC(=O)C1=CCC(OC2=CCC=C(C)C=C2)=CC=N1
InChIInChI=1S/C16H17NO3/c1-12-4-3-5-13(7-6-12)20-14-8-9-15(16(18)19-2)17-11-10-14/h4-7,9-11H,3,8H2,1-2H3
InChIKeyMOUPWQGDSYQVKA-UHFFFAOYSA-N
XLogP3.21
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate?
The IUPAC name of methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate (CID 143293503) is methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate.
What is the SMILES notation for methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate?
The canonical SMILES for methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate is COC(=O)C1=CCC(OC2=CCC=C(C)C=C2)=CC=N1.
What is the InChIKey of methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate?
The InChIKey is MOUPWQGDSYQVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-12-4-3-5-13(7-6-12)20-14-8-9-15(16(18)19-2)17-11-10-14/h4-7,9-11H,3,8H2,1-2H3.
What are the key properties of methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate?
methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate is sourced from PubChem (CID 143293503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).