methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid

C16H21N3O4 — CID 118555701

IUPACmethyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid
SMILESCCC(C(=O)NC1CCc2ccccc2NC1=O)N(C)C(=O)O
InChIInChI=1S/C16H21N3O4/c1-3-13(19(2)16(22)23)15(21)18-12-9-8-10-6-4-5-7-11(10)17-14(12)20/h4-7,12-13H,3,8-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyOOYLJIFSZLLDBQ-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.44
Rot. Bonds4

About methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid

methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid (PubChem CID 118555701) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid
PubChem CID118555701
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid
SMILESCCC(C(=O)NC1CCc2ccccc2NC1=O)N(C)C(=O)O
InChIInChI=1S/C16H21N3O4/c1-3-13(19(2)16(22)23)15(21)18-12-9-8-10-6-4-5-7-11(10)17-14(12)20/h4-7,12-13H,3,8-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyOOYLJIFSZLLDBQ-UHFFFAOYSA-N
XLogP1.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid?
The IUPAC name of methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid (CID 118555701) is methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid.
What is the SMILES notation for methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid?
The canonical SMILES for methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid is CCC(C(=O)NC1CCc2ccccc2NC1=O)N(C)C(=O)O.
What is the InChIKey of methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid?
The InChIKey is OOYLJIFSZLLDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-13(19(2)16(22)23)15(21)18-12-9-8-10-6-4-5-7-11(10)17-14(12)20/h4-7,12-13H,3,8-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid?
methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid has a molecular weight of 319.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 118555701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).