1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

C24H21N5O — CID 1175395

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
InChIInChI=1S/C24H21N5O/c1-17-10-12-20(13-11-17)24-25-27-28(26-24)16-23(30)29-21-8-4-2-6-18(21)14-15-19-7-3-5-9-22(19)29/h2-13H,14-16H2,1H3
InChIKeyRROVCCRSRIQZOB-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.11
Rot. Bonds3

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 1175395) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID1175395
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
InChIInChI=1S/C24H21N5O/c1-17-10-12-20(13-11-17)24-25-27-28(26-24)16-23(30)29-21-8-4-2-6-18(21)14-15-19-7-3-5-9-22(19)29/h2-13H,14-16H2,1H3
InChIKeyRROVCCRSRIQZOB-UHFFFAOYSA-N
XLogP4.11
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (CID 1175395) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is Cc1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is RROVCCRSRIQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c1-17-10-12-20(13-11-17)24-25-27-28(26-24)16-23(30)29-21-8-4-2-6-18(21)14-15-19-7-3-5-9-22(19)29/h2-13H,14-16H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 395.47 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 1175395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).