methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate

C20H23N3O3 — CID 10473278

IUPACmethyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C20H23N3O3/c1-25-20(24)18-12-22-19(13-21-18)26-17-6-5-14-7-9-23(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3
InChIKeyIEFCRRBCYYQELJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.01
Rot. Bonds4

About methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate

methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate (PubChem CID 10473278) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate
PubChem CID10473278
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C20H23N3O3/c1-25-20(24)18-12-22-19(13-21-18)26-17-6-5-14-7-9-23(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3
InChIKeyIEFCRRBCYYQELJ-UHFFFAOYSA-N
XLogP3.01
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate (CID 10473278) is methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate is COC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1.
What is the InChIKey of methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate?
The InChIKey is IEFCRRBCYYQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-25-20(24)18-12-22-19(13-21-18)26-17-6-5-14-7-9-23(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3.
What are the key properties of methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate?
methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyrazine-2-carboxylate is sourced from PubChem (CID 10473278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).