2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one

C22H19NO — CID 158590615

IUPAC2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one
SMILESCCC#Cc1ccc2c(c1)C1=C(CC(=O)N2)c2cc(C)ccc2C1
InChIInChI=1S/C22H19NO/c1-3-4-5-15-7-9-21-20(11-15)18-12-16-8-6-14(2)10-17(16)19(18)13-22(24)23-21/h6-11H,3,12-13H2,1-2H3,(H,23,24)
InChIKeyVFEQADZMCRUSFX-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.57
Rot. Bonds

About 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one

2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one (PubChem CID 158590615) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one
PubChem CID158590615
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one
SMILESCCC#Cc1ccc2c(c1)C1=C(CC(=O)N2)c2cc(C)ccc2C1
InChIInChI=1S/C22H19NO/c1-3-4-5-15-7-9-21-20(11-15)18-12-16-8-6-14(2)10-17(16)19(18)13-22(24)23-21/h6-11H,3,12-13H2,1-2H3,(H,23,24)
InChIKeyVFEQADZMCRUSFX-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one?
The IUPAC name of 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one (CID 158590615) is 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one.
What is the SMILES notation for 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one?
The canonical SMILES for 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one is CCC#Cc1ccc2c(c1)C1=C(CC(=O)N2)c2cc(C)ccc2C1.
What is the InChIKey of 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one?
The InChIKey is VFEQADZMCRUSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c1-3-4-5-15-7-9-21-20(11-15)18-12-16-8-6-14(2)10-17(16)19(18)13-22(24)23-21/h6-11H,3,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one?
2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one has a molecular weight of 313.40 g/mol, XLogP of 4.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one is sourced from PubChem (CID 158590615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).