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

C25H24N6O — CID 652670

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone
SMILESCN(C)c1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
InChIInChI=1S/C25H24N6O/c1-29(2)21-15-13-20(14-16-21)25-26-28-30(27-25)17-24(32)31-22-9-5-3-7-18(22)11-12-19-8-4-6-10-23(19)31/h3-10,13-16H,11-12,17H2,1-2H3
InChIKeySPRJMBRCAXESKO-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.87
Rot. Bonds4

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone (PubChem CID 652670) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone
PubChem CID652670
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone
SMILESCN(C)c1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
InChIInChI=1S/C25H24N6O/c1-29(2)21-15-13-20(14-16-21)25-26-28-30(27-25)17-24(32)31-22-9-5-3-7-18(22)11-12-19-8-4-6-10-23(19)31/h3-10,13-16H,11-12,17H2,1-2H3
InChIKeySPRJMBRCAXESKO-UHFFFAOYSA-N
XLogP3.87
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-Dimethyl-phenyl)-2-[5-(4-morpholin-4-yl-phenyl)-tetrazol-2-yl]-acetamide
CID 645326
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(5-p-tolyl-tetrazol-2-yl)-ethanone
CID 863239
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(5-p-tolyl-tetrazol-2-yl)-ethanone
CID 1175395
1-(4-fluorophenyl)-4-[(5-phenyl-2H-tetrazol-2-yl)acetyl]piperazine
CID 1264121
N-(2,6-dimethylphenyl)-2-[5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]tetrazol-2-yl]acetamide
CID 1462999
N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 135372350
N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]acetamide
CID 135372491
1-Pyrrolidin-1-yl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethanone
CID 146402509
N-methyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]acetamide
CID 146402513
2-[5-(3,5-difluorophenyl)tetrazol-2-yl]-N-(4-fluorophenyl)-N-methylacetamide
CID 169450740
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-[5-(4-morpholin-4-yl-phenyl)-tetrazol-2-yl]-ethanone
CID 650442
N-(2-methylphenyl)-2-[5-[4-(4-morpholinyl)phenyl]-2-tetrazolyl]acetamide
CID 652930

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone (CID 652670) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone is CN(C)c1ccc(-c2nnn(CC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is SPRJMBRCAXESKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-29(2)21-15-13-20(14-16-21)25-26-28-30(27-25)17-24(32)31-22-9-5-3-7-18(22)11-12-19-8-4-6-10-23(19)31/h3-10,13-16H,11-12,17H2,1-2H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 424.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 652670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).