2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide

C28H30N6O3 — CID 11705988

IUPAC2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide
SMILESCNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C28H30N6O3/c1-28(2,3)24(35)17-33-23-14-6-5-12-21(23)26(22-13-7-8-15-30-22)32-34(27(33)37)18-25(36)31-20-11-9-10-19(16-20)29-4/h5-16,29H,17-18H2,1-4H3,(H,31,36)
InChIKeyFXWMVEMJYSQJEZ-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.37
Rot. Bonds7

About 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide

2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide (PubChem CID 11705988) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide
PubChem CID11705988
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide
SMILESCNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C28H30N6O3/c1-28(2,3)24(35)17-33-23-14-6-5-12-21(23)26(22-13-7-8-15-30-22)32-34(27(33)37)18-25(36)31-20-11-9-10-19(16-20)29-4/h5-16,29H,17-18H2,1-4H3,(H,31,36)
InChIKeyFXWMVEMJYSQJEZ-UHFFFAOYSA-N
XLogP4.37
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide with MolForge

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Related Compounds

Netazepide
CID 9870520
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-pyridin-2-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 9891461
1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(4-(4-(pyridin-4-yl)piperazin-1-yl)phenyl)urea
CID 9894973
(R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(4-(4-(pyridin-4-yl)piperazin-1-yl)phenyl)urea
CID 10031511
N-((3R)-1-tert-Butylcarbonylmethyl-2,3-dihydro-2-oxo-5-(2-pyridyl)-1H-1,4-benzodiazepin-3-yl)-N'-(3-dimethylaminophenyl)urea
CID 10839478
2-[2-[3-[[2-[5-Cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]pyrrol-1-yl]acetic acid
CID 16733310
CCK-B Receptor Antagonist 1
CID 21842392
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-pyridin-2-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-(3-piperidin-1-yl-phenyl)-urea
CID 22883501
CCK-B Receptor Antagonist 2
CID 23844130
1-(3-Diethylamino-phenyl)-3-[(R)-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-pyridin-2-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 24039375
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-pyridin-2-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-(3-pyrrolidin-1-yl-phenyl)-urea
CID 9850184
N,N-Diethyl-2-[2-oxo-5-pyridin-2-yl-3-(3-m-tolyl-ureido)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-acetamide
CID 10323637

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide?
The IUPAC name of 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) is 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide.
What is the SMILES notation for 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide?
The canonical SMILES for 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide is CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide?
The InChIKey is FXWMVEMJYSQJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-28(2,3)24(35)17-33-23-14-6-5-12-21(23)26(22-13-7-8-15-30-22)32-34(27(33)37)18-25(36)31-20-11-9-10-19(16-20)29-4/h5-16,29H,17-18H2,1-4H3,(H,31,36).
What are the key properties of 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide?
2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide has a molecular weight of 498.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]-N-[3-(methylamino)phenyl]acetamide is sourced from PubChem (CID 11705988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).