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

C50H51N5O3 — CID 69405223

IUPAC5-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
SMILESCc1ccc2c(c1)N(c1ccc(C(OCc3ncc[nH]3)C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C50H51N5O3/c1-36-22-27-44-45(34-36)54(49(56)55(43-28-32-57-33-29-43)53-47(44)37-14-6-2-7-15-37)42-25-23-38(24-26-42)48(58-35-46-51-30-31-52-46)50(39-16-8-3-9-17-39,40-18-10-4-11-19-40)41-20-12-5-13-21-41/h3-5,8-13,16-27,30-31,34,37,43,48H,2,6-7,14-15,28-29,32-33,35H2,1H3,(H,51,52)
InChIKeySLMNAQOLABRLGM-UHFFFAOYSA-N
MW769.99 g/mol
LogP11.05
Rot. Bonds11

About 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

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 (PubChem CID 69405223) has the molecular formula C50H51N5O3 and a molecular weight of 769.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID69405223
Molecular FormulaC50H51N5O3
Molecular Weight769.99 g/mol
Exact Mass769.40
IUPAC Name5-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
SMILESCc1ccc2c(c1)N(c1ccc(C(OCc3ncc[nH]3)C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIInChI=1S/C50H51N5O3/c1-36-22-27-44-45(34-36)54(49(56)55(43-28-32-57-33-29-43)53-47(44)37-14-6-2-7-15-37)42-25-23-38(24-26-42)48(58-35-46-51-30-31-52-46)50(39-16-8-3-9-17-39,40-18-10-4-11-19-40)41-20-12-5-13-21-41/h3-5,8-13,16-27,30-31,34,37,43,48H,2,6-7,14-15,28-29,32-33,35H2,1H3,(H,51,52)
InChIKeySLMNAQOLABRLGM-UHFFFAOYSA-N
XLogP11.05
TPSA83.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.99
LogP ≤ 511.05
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-1-[4-[1-(1H-imidazol-2-ylmethoxy)-2,2,2-triphenylethyl]phenyl]-8-methyl-3-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)N(c1ccc(C(OCc3ncc[nH]3)C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is SLMNAQOLABRLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51N5O3/c1-36-22-27-44-45(34-36)54(49(56)55(43-28-32-57-33-29-43)53-47(44)37-14-6-2-7-15-37)42-25-23-38(24-26-42)48(58-35-46-51-30-31-52-46)50(39-16-8-3-9-17-39,40-18-10-4-11-19-40)41-20-12-5-13-21-41/h3-5,8-13,16-27,30-31,34,37,43,48H,2,6-7,14-15,28-29,32-33,35H2,1H3,(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 769.99 g/mol, XLogP of 11.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69405223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).