5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one

C51H53N5O3 — CID 90766629

IUPAC5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(OCCCc3ncc(C(c4ccccc4)(c4ccccc4)c4ccccc4)[nH]3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C51H53N5O3/c1-37-24-29-45-46(35-37)55(50(57)56(43-30-33-58-34-31-43)54-49(45)38-15-6-2-7-16-38)42-25-27-44(28-26-42)59-32-14-23-48-52-36-47(53-48)51(39-17-8-3-9-18-39,40-19-10-4-11-20-40)41-21-12-5-13-22-41/h3-5,8-13,17-22,24-29,35-36,38,43H,2,6-7,14-16,23,30-34H2,1H3,(H,52,53)
InChIKeyJXYKEKCLEQURDJ-UHFFFAOYSA-N
MW784.02 g/mol
LogP11.15
Rot. Bonds12

About 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one

5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one (PubChem CID 90766629) has the molecular formula C51H53N5O3 and a molecular weight of 784.02 g/mol. Its IUPAC name is 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one
PubChem CID90766629
Molecular FormulaC51H53N5O3
Molecular Weight784.02 g/mol
Exact Mass783.41
IUPAC Name5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(OCCCc3ncc(C(c4ccccc4)(c4ccccc4)c4ccccc4)[nH]3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C51H53N5O3/c1-37-24-29-45-46(35-37)55(50(57)56(43-30-33-58-34-31-43)54-49(45)38-15-6-2-7-16-38)42-25-27-44(28-26-42)59-32-14-23-48-52-36-47(53-48)51(39-17-8-3-9-18-39,40-19-10-4-11-20-40)41-21-12-5-13-22-41/h3-5,8-13,17-22,24-29,35-36,38,43H,2,6-7,14-16,23,30-34H2,1H3,(H,52,53)
InChIKeyJXYKEKCLEQURDJ-UHFFFAOYSA-N
XLogP11.15
TPSA83.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.02
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]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-[1-(1H-imidazol-2-ylmethoxy)-2,2,2-triphenylethyl]phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69405223
5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one
CID 16750145
1-(4-aminophenyl)-5-cyclohexyl-8-methoxy-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69425066
5-cyclohexyl-1-[4-(4,5-dihydro-1H-imidazol-2-ylmethyl)phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
CID 69415241
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
3-benzyl-5-cyclohexyl-8-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625631
1-(5-aminopyrimidin-2-yl)-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
CID 69417420
2-[5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-8-methyl-2-oxo-1,3,4-benzotriazepin-3-yl]-N-naphthalen-1-ylacetamide
CID 69440953
1-(4-aminophenyl)-5-cyclohexyl-3-[5-(4-methoxyphenyl)-3,3-dimethylcyclohexyl]-1,3,4-benzotriazepin-2-one
CID 69403684
1-[4-(2-aminoethylamino)phenyl]-5-cyclohexyl-3,3,8-trimethyl-1,4-benzodiazepin-2-one
CID 155526572
N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide
CID 69407842
cyclopentane;[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-phenylmethanol
CID 144757762

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one?
The IUPAC name of 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one (CID 90766629) is 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(OCCCc3ncc(C(c4ccccc4)(c4ccccc4)c4ccccc4)[nH]3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one?
The InChIKey is JXYKEKCLEQURDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53N5O3/c1-37-24-29-45-46(35-37)55(50(57)56(43-30-33-58-34-31-43)54-49(45)38-15-6-2-7-16-38)42-25-27-44(28-26-42)59-32-14-23-48-52-36-47(53-48)51(39-17-8-3-9-18-39,40-19-10-4-11-20-40)41-21-12-5-13-22-41/h3-5,8-13,17-22,24-29,35-36,38,43H,2,6-7,14-16,23,30-34H2,1H3,(H,52,53).
What are the key properties of 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one?
5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 784.02 g/mol, XLogP of 11.15, 12 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-(oxan-4-yl)-1-[4-[3-(5-trityl-1H-imidazol-2-yl)propoxy]phenyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 90766629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).