methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate

C15H20N2O3 — CID 18800667

IUPACmethyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/CC2CCCCC(N)=N2)o1
InChIInChI=1S/C15H20N2O3/c1-19-15(18)13-10-9-12(20-13)7-4-6-11-5-2-3-8-14(16)17-11/h4,7,9-11H,2-3,5-6,8H2,1H3,(H2,16,17)/b7-4+
InChIKeyGSQHUPAWAUQMNT-QPJJXVBHSA-N
MW276.34 g/mol
LogP2.77
Rot. Bonds4

About methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate

methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate (PubChem CID 18800667) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate
PubChem CID18800667
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/CC2CCCCC(N)=N2)o1
InChIInChI=1S/C15H20N2O3/c1-19-15(18)13-10-9-12(20-13)7-4-6-11-5-2-3-8-14(16)17-11/h4,7,9-11H,2-3,5-6,8H2,1H3,(H2,16,17)/b7-4+
InChIKeyGSQHUPAWAUQMNT-QPJJXVBHSA-N
XLogP2.77
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate (CID 18800667) is methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate is COC(=O)c1ccc(/C=C/CC2CCCCC(N)=N2)o1.
What is the InChIKey of methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate?
The InChIKey is GSQHUPAWAUQMNT-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-19-15(18)13-10-9-12(20-13)7-4-6-11-5-2-3-8-14(16)17-11/h4,7,9-11H,2-3,5-6,8H2,1H3,(H2,16,17)/b7-4+.
What are the key properties of methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate?
methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]furan-2-carboxylate is sourced from PubChem (CID 18800667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).