5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid

C20H23N3O5 — CID 57437621

IUPAC5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Oc3cnc(C(=O)O)cn3)cc2CC1
InChIInChI=1S/C20H23N3O5/c1-20(2,3)28-19(26)23-8-6-13-4-5-15(10-14(13)7-9-23)27-17-12-21-16(11-22-17)18(24)25/h4-5,10-12H,6-9H2,1-3H3,(H,24,25)
InChIKeyLARGMIOHBHKQLV-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.30
Rot. Bonds3

About 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid

5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid (PubChem CID 57437621) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid
PubChem CID57437621
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Oc3cnc(C(=O)O)cn3)cc2CC1
InChIInChI=1S/C20H23N3O5/c1-20(2,3)28-19(26)23-8-6-13-4-5-15(10-14(13)7-9-23)27-17-12-21-16(11-22-17)18(24)25/h4-5,10-12H,6-9H2,1-3H3,(H,24,25)
InChIKeyLARGMIOHBHKQLV-UHFFFAOYSA-N
XLogP3.30
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid (CID 57437621) is 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCc2ccc(Oc3cnc(C(=O)O)cn3)cc2CC1.
What is the InChIKey of 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid?
The InChIKey is LARGMIOHBHKQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-20(2,3)28-19(26)23-8-6-13-4-5-15(10-14(13)7-9-23)27-17-12-21-16(11-22-17)18(24)25/h4-5,10-12H,6-9H2,1-3H3,(H,24,25).
What are the key properties of 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid?
5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 57437621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).