2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one

C15H19NO — CID 67854154

IUPAC2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one
SMILESCN1CC2=C3CC=CC=C3CCC2CCC1=O
InChIInChI=1S/C15H19NO/c1-16-10-14-12(8-9-15(16)17)7-6-11-4-2-3-5-13(11)14/h2-4,12H,5-10H2,1H3
InChIKeySZRTZYCSQINWJA-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.83
Rot. Bonds

About 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one

2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one (PubChem CID 67854154) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one.

Molecular Properties

Compound Name2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one
PubChem CID67854154
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one
SMILESCN1CC2=C3CC=CC=C3CCC2CCC1=O
InChIInChI=1S/C15H19NO/c1-16-10-14-12(8-9-15(16)17)7-6-11-4-2-3-5-13(11)14/h2-4,12H,5-10H2,1H3
InChIKeySZRTZYCSQINWJA-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one?
The IUPAC name of 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one (CID 67854154) is 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one.
What is the SMILES notation for 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one?
The canonical SMILES for 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one is CN1CC2=C3CC=CC=C3CCC2CCC1=O.
What is the InChIKey of 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one?
The InChIKey is SZRTZYCSQINWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-16-10-14-12(8-9-15(16)17)7-6-11-4-2-3-5-13(11)14/h2-4,12H,5-10H2,1H3.
What are the key properties of 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one?
2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one has a molecular weight of 229.32 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one is sourced from PubChem (CID 67854154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).