7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one

C46H47N7O — CID 23624844

IUPAC7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one
SMILESCc1cc2c(cc1N)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc(NCCc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H47N7O/c1-33-31-42-40(32-41(33)47)44(34-15-7-3-8-16-34)50-51(2)45(54)53(42)39-25-23-38(24-26-39)48-28-27-43-49-29-30-52(43)46(35-17-9-4-10-18-35,36-19-11-5-12-20-36)37-21-13-6-14-22-37/h4-6,9-14,17-26,29-32,34,48H,3,7-8,15-16,27-28,47H2,1-2H3
InChIKeyWJFJEXMBGPYPFA-UHFFFAOYSA-N
MW713.93 g/mol
LogP9.76
Rot. Bonds10

About 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one

7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one (PubChem CID 23624844) has the molecular formula C46H47N7O and a molecular weight of 713.93 g/mol. Its IUPAC name is 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one
PubChem CID23624844
Molecular FormulaC46H47N7O
Molecular Weight713.93 g/mol
Exact Mass713.38
IUPAC Name7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one
SMILESCc1cc2c(cc1N)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc(NCCc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H47N7O/c1-33-31-42-40(32-41(33)47)44(34-15-7-3-8-16-34)50-51(2)45(54)53(42)39-25-23-38(24-26-39)48-28-27-43-49-29-30-52(43)46(35-17-9-4-10-18-35,36-19-11-5-12-20-36)37-21-13-6-14-22-37/h4-6,9-14,17-26,29-32,34,48H,3,7-8,15-16,27-28,47H2,1-2H3
InChIKeyWJFJEXMBGPYPFA-UHFFFAOYSA-N
XLogP9.76
TPSA91.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.93
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
CID 11963968
3-benzyl-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-1,3,4-benzotriazepin-2-one
CID 23626403
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626557
5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626558
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propyl-1,3,4-benzotriazepin-2-one
CID 23626560
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
CID 23626561
7-(benzylamino)-5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626730
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 23626891
5-cyclohexyl-1-[4-[3-(1H-imidazol-2-yl)propylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626559
1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
CID 23626732
1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 23626733
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3-(2-methoxyethyl)-8-methyl-1,3,4-benzotriazepin-2-one
CID 23626894

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one (CID 23624844) is 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one is Cc1cc2c(cc1N)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc(NCCc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is WJFJEXMBGPYPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N7O/c1-33-31-42-40(32-41(33)47)44(34-15-7-3-8-16-34)50-51(2)45(54)53(42)39-25-23-38(24-26-39)48-28-27-43-49-29-30-52(43)46(35-17-9-4-10-18-35,36-19-11-5-12-20-36)37-21-13-6-14-22-37/h4-6,9-14,17-26,29-32,34,48H,3,7-8,15-16,27-28,47H2,1-2H3.
What are the key properties of 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one?
7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 713.93 g/mol, XLogP of 9.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-cyclohexyl-3,8-dimethyl-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23624844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).