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

C27H26N6O2 — CID 650442

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H26N6O2/c34-26(33-24-7-3-1-5-20(24)9-10-21-6-2-4-8-25(21)33)19-32-29-27(28-30-32)22-11-13-23(14-12-22)31-15-17-35-18-16-31/h1-8,11-14H,9-10,15-19H2
InChIKeySNTJAIBNZNZLCR-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.64
Rot. Bonds4

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone (PubChem CID 650442) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
PubChem CID650442
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H26N6O2/c34-26(33-24-7-3-1-5-20(24)9-10-21-6-2-4-8-25(21)33)19-32-29-27(28-30-32)22-11-13-23(14-12-22)31-15-17-35-18-16-31/h1-8,11-14H,9-10,15-19H2
InChIKeySNTJAIBNZNZLCR-UHFFFAOYSA-N
XLogP3.64
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone (CID 650442) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone is O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is SNTJAIBNZNZLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c34-26(33-24-7-3-1-5-20(24)9-10-21-6-2-4-8-25(21)33)19-32-29-27(28-30-32)22-11-13-23(14-12-22)31-15-17-35-18-16-31/h1-8,11-14H,9-10,15-19H2.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 466.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 650442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).