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

C11H12N2O3 — CID 70165629

IUPAC[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1Cc2ccccc2CNC1=O
InChIInChI=1S/C11H12N2O3/c14-10-9(13-11(15)16)5-7-3-1-2-4-8(7)6-12-10/h1-4,9,13H,5-6H2,(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyBFNBSWSOZOBWMC-VIFPVBQESA-N
MW220.23 g/mol
LogP0.50
Rot. Bonds1

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

[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid (PubChem CID 70165629) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is [(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid
PubChem CID70165629
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid
SMILESO=C(O)N[C@H]1Cc2ccccc2CNC1=O
InChIInChI=1S/C11H12N2O3/c14-10-9(13-11(15)16)5-7-3-1-2-4-8(7)6-12-10/h1-4,9,13H,5-6H2,(H,12,14)(H,15,16)/t9-/m0/s1
InChIKeyBFNBSWSOZOBWMC-VIFPVBQESA-N
XLogP0.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid?
The IUPAC name of [(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid (CID 70165629) is [(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid.
What is the SMILES notation for [(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid?
The canonical SMILES for [(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid is O=C(O)N[C@H]1Cc2ccccc2CNC1=O.
What is the InChIKey of [(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid?
The InChIKey is BFNBSWSOZOBWMC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O3/c14-10-9(13-11(15)16)5-7-3-1-2-4-8(7)6-12-10/h1-4,9,13H,5-6H2,(H,12,14)(H,15,16)/t9-/m0/s1.
What are the key properties of [(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid?
[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid has a molecular weight of 220.23 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid is sourced from PubChem (CID 70165629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).