[1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate

C16H20N2O4 — CID 69109486

IUPAC[1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate
SMILESCN1CCc2ccc(N3CC(OC(=O)O)CC3=O)cc2CC1
InChIInChI=1S/C16H20N2O4/c1-17-6-4-11-2-3-13(8-12(11)5-7-17)18-10-14(9-15(18)19)22-16(20)21/h2-3,8,14H,4-7,9-10H2,1H3,(H,20,21)
InChIKeyGVOMADGIBABZPC-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.52
Rot. Bonds2

About [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate

[1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate (PubChem CID 69109486) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate
PubChem CID69109486
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate
SMILESCN1CCc2ccc(N3CC(OC(=O)O)CC3=O)cc2CC1
InChIInChI=1S/C16H20N2O4/c1-17-6-4-11-2-3-13(8-12(11)5-7-17)18-10-14(9-15(18)19)22-16(20)21/h2-3,8,14H,4-7,9-10H2,1H3,(H,20,21)
InChIKeyGVOMADGIBABZPC-UHFFFAOYSA-N
XLogP1.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate (CID 69109486) is [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate is CN1CCc2ccc(N3CC(OC(=O)O)CC3=O)cc2CC1.
What is the InChIKey of [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate?
The InChIKey is GVOMADGIBABZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-17-6-4-11-2-3-13(8-12(11)5-7-17)18-10-14(9-15(18)19)22-16(20)21/h2-3,8,14H,4-7,9-10H2,1H3,(H,20,21).
What are the key properties of [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate?
[1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 304.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxopyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 69109486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).