methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one

C24H30F3N3O4 — CID 143861417

IUPACmethyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O.COC(C)=O
InChIInChI=1S/C21H24F3N3O2.C3H6O2/c1-15-11-16-6-7-18(29-10-4-9-26-19-5-2-3-8-25-19)12-17(16)13-27(20(15)28)14-21(22,23)24;1-3(4)5-2/h2-3,5-8,12,15H,4,9-11,13-14H2,1H3,(H,25,26);1-2H3
InChIKeyHZAUVCXPVDVOOI-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.22
Rot. Bonds7

About methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one

methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 143861417) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Namemethyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID143861417
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Namemethyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O.COC(C)=O
InChIInChI=1S/C21H24F3N3O2.C3H6O2/c1-15-11-16-6-7-18(29-10-4-9-26-19-5-2-3-8-25-19)12-17(16)13-27(20(15)28)14-21(22,23)24;1-3(4)5-2/h2-3,5-8,12,15H,4,9-11,13-14H2,1H3,(H,25,26);1-2H3
InChIKeyHZAUVCXPVDVOOI-UHFFFAOYSA-N
XLogP4.22
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-benzyl-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 22632258
2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 66657078
2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one
CID 139430602
methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
CID 10576726
ethyl 2-[3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-1,2,4,5-tetrahydro-1-benzazepin-4-yl]acetate
CID 151177986
2-[3-oxo-7-[2-(pyridin-2-ylamino)ethylcarbamoyl]-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 70295033
pentakis(carbon dioxide);4-ethyl-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one;4-ethyl-8-[3-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-1,2,4,5-tetrahydro-2-benzazepin-3-one;4-ethyl-8-[3-[methyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one;4-ethyl-8-[3-(pyridin-2-ylamino)propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one;methyl 2-(8-hydroxy-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl)acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-[(2,3,4-trifluorophenyl)methyl]-4,5-dihydro-1H-2-benzazepin-3-one
CID 176538546
[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
CID 90355720
(4R)-8-[2-(6-ethyl-2-pyridinyl)ethoxy]-4-methyl-2-(2-propoxyethyl)-4,5-dihydro-1H-2-benzazepin-3-one
CID 161436267
2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 160897453
2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
CID 20592615
2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
CID 68558082

Frequently Asked Questions

What is the IUPAC name of methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one (CID 143861417) is methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one is CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O.COC(C)=O.
What is the InChIKey of methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is HZAUVCXPVDVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2.C3H6O2/c1-15-11-16-6-7-18(29-10-4-9-26-19-5-2-3-8-25-19)12-17(16)13-27(20(15)28)14-21(22,23)24;1-3(4)5-2/h2-3,5-8,12,15H,4,9-11,13-14H2,1H3,(H,25,26);1-2H3.
What are the key properties of methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one?
methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 481.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;4-methyl-8-[3-(pyridin-2-ylamino)propoxy]-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 143861417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).