3,4,5a,9a-tetrahydro-1-benzazepin-5-one

C10H11NO — CID 57194600

IUPAC3,4,5a,9a-tetrahydro-1-benzazepin-5-one
SMILESO=C1CCC=NC2C=CC=CC12
InChIInChI=1S/C10H11NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h1-2,4-5,7-9H,3,6H2
InChIKeyQCOCQFVLBMGZJK-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.53
Rot. Bonds

About 3,4,5a,9a-tetrahydro-1-benzazepin-5-one

3,4,5a,9a-tetrahydro-1-benzazepin-5-one (PubChem CID 57194600) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3,4,5a,9a-tetrahydro-1-benzazepin-5-one.

Molecular Properties

Compound Name3,4,5a,9a-tetrahydro-1-benzazepin-5-one
PubChem CID57194600
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3,4,5a,9a-tetrahydro-1-benzazepin-5-one
SMILESO=C1CCC=NC2C=CC=CC12
InChIInChI=1S/C10H11NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h1-2,4-5,7-9H,3,6H2
InChIKeyQCOCQFVLBMGZJK-UHFFFAOYSA-N
XLogP1.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5a,9a-tetrahydro-1-benzazepin-5-one?
The IUPAC name of 3,4,5a,9a-tetrahydro-1-benzazepin-5-one (CID 57194600) is 3,4,5a,9a-tetrahydro-1-benzazepin-5-one.
What is the SMILES notation for 3,4,5a,9a-tetrahydro-1-benzazepin-5-one?
The canonical SMILES for 3,4,5a,9a-tetrahydro-1-benzazepin-5-one is O=C1CCC=NC2C=CC=CC12.
What is the InChIKey of 3,4,5a,9a-tetrahydro-1-benzazepin-5-one?
The InChIKey is QCOCQFVLBMGZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h1-2,4-5,7-9H,3,6H2.
What are the key properties of 3,4,5a,9a-tetrahydro-1-benzazepin-5-one?
3,4,5a,9a-tetrahydro-1-benzazepin-5-one has a molecular weight of 161.20 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5a,9a-tetrahydro-1-benzazepin-5-one is sourced from PubChem (CID 57194600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).