2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide

C31H36N6O3 — CID 11642370

IUPAC2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-n3ccnc3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C31H36N6O3/c1-31(2,3)27(38)19-36-26-15-8-7-14-25(26)29(22-10-5-4-6-11-22)34-37(30(36)40)20-28(39)33-23-12-9-13-24(18-23)35-17-16-32-21-35/h7-9,12-18,21-22H,4-6,10-11,19-20H2,1-3H3,(H,33,39)
InChIKeyJBGGGNZLOWMARA-UHFFFAOYSA-N
MW540.67 g/mol
LogP5.65
Rot. Bonds7

About 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide (PubChem CID 11642370) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide
PubChem CID11642370
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-n3ccnc3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C31H36N6O3/c1-31(2,3)27(38)19-36-26-15-8-7-14-25(26)29(22-10-5-4-6-11-22)34-37(30(36)40)20-28(39)33-23-12-9-13-24(18-23)35-17-16-32-21-35/h7-9,12-18,21-22H,4-6,10-11,19-20H2,1-3H3,(H,33,39)
InChIKeyJBGGGNZLOWMARA-UHFFFAOYSA-N
XLogP5.65
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide
CID 11705988
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propyl-1,3,4-benzotriazepin-2-one
CID 23626560
2-[4-[3-[[2-[5-Cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride
CID 16733644
2-[6-[[2-[5-Cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetic acid;hydrochloride
CID 16733790
2-imidazol-1-yl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
CID 168269749
N-[3-(methylamino)phenyl]-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetamide
CID 11699148
1-[1-(3,3-Dimethyl-2-oxo-butyl)-5-(1H-imidazol-4-yl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 15282007
1-[1-(3,3-Dimethyl-2-oxo-butyl)-5-(1H-imidazol-2-yl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 135837528
1-[1-(3,3-Dimethyl-2-oxo-butyl)-5-(1-methyl-1H-imidazol-2-yl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 15281997
N-Benzyl-N-({[1-(4-fluorophenyl)-4-phenyl-1H-imidazol-2-YL]carbamoyl}methyl)-3-methylbutanamide
CID 45992092
N-{[(1,4-Diphenyl-1H-imidazol-2-YL)carbamoyl]methyl}-N-ethylpropanamide
CID 45992371
N-(2-Methylpropyl)-N-[({4-phenyl-1-[4-(propan-2-YL)phenyl]-1H-imidazol-2-YL}carbamoyl)methyl]propanamide
CID 46144753

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide?
The IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide (CID 11642370) is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide?
The canonical SMILES for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide is CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-n3ccnc3)c2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide?
The InChIKey is JBGGGNZLOWMARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-31(2,3)27(38)19-36-26-15-8-7-14-25(26)29(22-10-5-4-6-11-22)34-37(30(36)40)20-28(39)33-23-12-9-13-24(18-23)35-17-16-32-21-35/h7-9,12-18,21-22H,4-6,10-11,19-20H2,1-3H3,(H,33,39).
What are the key properties of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide?
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide has a molecular weight of 540.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide is sourced from PubChem (CID 11642370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).