(5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one

C10H12N2O — CID 96630122

IUPAC(5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESN[C@H]1CCC(=O)Nc2ccccc21
InChIInChI=1S/C10H12N2O/c11-8-5-6-10(13)12-9-4-2-1-3-7(8)9/h1-4,8H,5-6,11H2,(H,12,13)/t8-/m0/s1
InChIKeyLJJDPENCWGBJBN-QMMMGPOBSA-N
MW176.22 g/mol
LogP1.42
Rot. Bonds

About (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one

(5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 96630122) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID96630122
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESN[C@H]1CCC(=O)Nc2ccccc21
InChIInChI=1S/C10H12N2O/c11-8-5-6-10(13)12-9-4-2-1-3-7(8)9/h1-4,8H,5-6,11H2,(H,12,13)/t8-/m0/s1
InChIKeyLJJDPENCWGBJBN-QMMMGPOBSA-N
XLogP1.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 96630122) is (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one is N[C@H]1CCC(=O)Nc2ccccc21.
What is the InChIKey of (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is LJJDPENCWGBJBN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O/c11-8-5-6-10(13)12-9-4-2-1-3-7(8)9/h1-4,8H,5-6,11H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 176.22 g/mol, XLogP of 1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 96630122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).