5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C29H25N7O2 — CID 121330593

IUPAC5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESCN(C)c1ccccc1Cc1nnnn1-c1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C29H25N7O2/c1-34(2)24-10-6-4-8-20(24)17-26-31-32-33-36(26)22-14-12-21(13-15-22)35-25-16-11-19-7-3-5-9-23(19)29(25)30-27(37)18-28(35)38/h3-16H,17-18H2,1-2H3,(H,30,37)
InChIKeyRVYUCJBMQHVPFG-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.48
Rot. Bonds5

About 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 121330593) has the molecular formula C29H25N7O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID121330593
Molecular FormulaC29H25N7O2
Molecular Weight503.57 g/mol
Exact Mass503.21
IUPAC Name5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESCN(C)c1ccccc1Cc1nnnn1-c1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C29H25N7O2/c1-34(2)24-10-6-4-8-20(24)17-26-31-32-33-36(26)22-14-12-21(13-15-22)35-25-16-11-19-7-3-5-9-23(19)29(25)30-27(37)18-28(35)38/h3-16H,17-18H2,1-2H3,(H,30,37)
InChIKeyRVYUCJBMQHVPFG-UHFFFAOYSA-N
XLogP4.48
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 121330593) is 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is CN(C)c1ccccc1Cc1nnnn1-c1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1.
What is the InChIKey of 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is RVYUCJBMQHVPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O2/c1-34(2)24-10-6-4-8-20(24)17-26-31-32-33-36(26)22-14-12-21(13-15-22)35-25-16-11-19-7-3-5-9-23(19)29(25)30-27(37)18-28(35)38/h3-16H,17-18H2,1-2H3,(H,30,37).
What are the key properties of 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 503.57 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[[2-(dimethylamino)phenyl]methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 121330593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).