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

C29H36N4O4 — CID 11591504

IUPAC2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H36N4O4/c1-29(2,3)25(34)18-32-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)31-33(28(32)36)19-26(35)30-21-13-10-14-22(17-21)37-4/h8-10,13-17,20H,5-7,11-12,18-19H2,1-4H3,(H,30,35)
InChIKeyDOUXTGIGMBPSOB-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.48
Rot. Bonds7

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

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 11591504) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 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-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID11591504
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H36N4O4/c1-29(2,3)25(34)18-32-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)31-33(28(32)36)19-26(35)30-21-13-10-14-22(17-21)37-4/h8-10,13-17,20H,5-7,11-12,18-19H2,1-4H3,(H,30,35)
InChIKeyDOUXTGIGMBPSOB-UHFFFAOYSA-N
XLogP5.48
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-{[3-[(((3-Methoxyphenyl)amino)carbonyl)amino]-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-1-yl]acetyl}pyrrolidine
CID 10075097
N,N-Diethyl-2-{3-[3-(3-methoxy-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-acetamide
CID 10459108
3-{3-[3-(3-Methoxy-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-propionic acid ethyl ester
CID 10074702
(S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methoxyphenyl)-urea
CID 10341724
1-[1-(2-Dimethylamino-ethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-(3-methoxy-phenyl)-urea
CID 10344702
1-(3-Methoxy-phenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10409534
(R)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methoxyphenyl)-urea
CID 10431936
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide
CID 11712880
2-[3-[[2-[5-Cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid
CID 16732018
1-(3-Methoxy-phenyl)-3-{1-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl}-urea
CID 10030203
3-{3-[3-(3-Methoxy-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-propionic acid
CID 10073533
1-(3,5-Dimethoxy-phenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10252890

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-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methoxyphenyl)acetamide (CID 11591504) is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methoxyphenyl)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-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is DOUXTGIGMBPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-29(2,3)25(34)18-32-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)31-33(28(32)36)19-26(35)30-21-13-10-14-22(17-21)37-4/h8-10,13-17,20H,5-7,11-12,18-19H2,1-4H3,(H,30,35).
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-methoxyphenyl)acetamide?
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 504.63 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)acetamide is sourced from PubChem (CID 11591504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).