5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one

C56H56N6O — CID 23624679

IUPAC5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCCCC1
InChIInChI=1S/C56H56N6O/c1-41-26-35-51-52(40-41)61(55(63)62(59-54(51)44-18-6-2-7-19-44)50-31-27-42-16-14-15-17-43(42)28-32-50)49-33-29-48(30-34-49)57-37-36-53-58-38-39-60(53)56(45-20-8-3-9-21-45,46-22-10-4-11-23-46)47-24-12-5-13-25-47/h3-5,8-17,20-26,29-30,33-35,38-40,44,50,57H,2,6-7,18-19,27-28,31-32,36-37H2,1H3
InChIKeyCCRLKCINTQBEII-UHFFFAOYSA-N
MW829.11 g/mol
LogP12.49
Rot. Bonds11

About 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one

5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one (PubChem CID 23624679) has the molecular formula C56H56N6O and a molecular weight of 829.11 g/mol. Its IUPAC name is 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one
PubChem CID23624679
Molecular FormulaC56H56N6O
Molecular Weight829.11 g/mol
Exact Mass828.45
IUPAC Name5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCCCC1
InChIInChI=1S/C56H56N6O/c1-41-26-35-51-52(40-41)61(55(63)62(59-54(51)44-18-6-2-7-19-44)50-31-27-42-16-14-15-17-43(42)28-32-50)49-33-29-48(30-34-49)57-37-36-53-58-38-39-60(53)56(45-20-8-3-9-21-45,46-22-10-4-11-23-46)47-24-12-5-13-25-47/h3-5,8-17,20-26,29-30,33-35,38-40,44,50,57H,2,6-7,18-19,27-28,31-32,36-37H2,1H3
InChIKeyCCRLKCINTQBEII-UHFFFAOYSA-N
XLogP12.49
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.11
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one (CID 23624679) is 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is CCRLKCINTQBEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N6O/c1-41-26-35-51-52(40-41)61(55(63)62(59-54(51)44-18-6-2-7-19-44)50-31-27-42-16-14-15-17-43(42)28-32-50)49-33-29-48(30-34-49)57-37-36-53-58-38-39-60(53)56(45-20-8-3-9-21-45,46-22-10-4-11-23-46)47-24-12-5-13-25-47/h3-5,8-17,20-26,29-30,33-35,38-40,44,50,57H,2,6-7,18-19,27-28,31-32,36-37H2,1H3.
What are the key properties of 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 829.11 g/mol, XLogP of 12.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-8-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1-[4-[2-(1-tritylimidazol-2-yl)ethylamino]phenyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23624679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).