methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate

C25H26N6O2 — CID 155042775

IUPACmethyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC2CCn3nnc(C)c3-c3ccc(-c4cnn(C)c4)cc32)c1
InChIInChI=1S/C25H26N6O2/c1-16-25-21-8-7-18(19-14-26-30(2)15-19)13-22(21)23(9-10-31(25)29-28-16)27-20-6-4-5-17(11-20)12-24(32)33-3/h4-8,11,13-15,23,27H,9-10,12H2,1-3H3
InChIKeyWZPHXQUWDJIOJQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.93
Rot. Bonds5

About methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate

methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate (PubChem CID 155042775) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate
PubChem CID155042775
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Namemethyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC2CCn3nnc(C)c3-c3ccc(-c4cnn(C)c4)cc32)c1
InChIInChI=1S/C25H26N6O2/c1-16-25-21-8-7-18(19-14-26-30(2)15-19)13-22(21)23(9-10-31(25)29-28-16)27-20-6-4-5-17(11-20)12-24(32)33-3/h4-8,11,13-15,23,27H,9-10,12H2,1-3H3
InChIKeyWZPHXQUWDJIOJQ-UHFFFAOYSA-N
XLogP3.93
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate (CID 155042775) is methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate is COC(=O)Cc1cccc(NC2CCn3nnc(C)c3-c3ccc(-c4cnn(C)c4)cc32)c1.
What is the InChIKey of methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate?
The InChIKey is WZPHXQUWDJIOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16-25-21-8-7-18(19-14-26-30(2)15-19)13-22(21)23(9-10-31(25)29-28-16)27-20-6-4-5-17(11-20)12-24(32)33-3/h4-8,11,13-15,23,27H,9-10,12H2,1-3H3.
What are the key properties of methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate?
methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate has a molecular weight of 442.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate is sourced from PubChem (CID 155042775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).