5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone

C20H23N3O — CID 750778

IUPAC5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C20H23N3O/c1-21-12-14-22(15-13-21)20(24)23-18-8-4-2-6-16(18)10-11-17-7-3-5-9-19(17)23/h2-9H,10-15H2,1H3
InChIKeyIJCFULIVLUMOFR-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.29
Rot. Bonds

About 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone

5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone (PubChem CID 750778) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone
PubChem CID750778
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C20H23N3O/c1-21-12-14-22(15-13-21)20(24)23-18-8-4-2-6-16(18)10-11-17-7-3-5-9-19(17)23/h2-9H,10-15H2,1H3
InChIKeyIJCFULIVLUMOFR-UHFFFAOYSA-N
XLogP3.29
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone (CID 750778) is 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IJCFULIVLUMOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-21-12-14-22(15-13-21)20(24)23-18-8-4-2-6-16(18)10-11-17-7-3-5-9-19(17)23/h2-9H,10-15H2,1H3.
What are the key properties of 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone?
5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone has a molecular weight of 321.42 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydrobenzo[b][1]benzazepin-11-yl-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 750778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).