N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide

C26H31N7O — CID 174217956

IUPACN,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
SMILESCC1N=NN2CCC(Nc3ccccc3CC(=O)N(C)C)c3cc(-c4cnn(C)c4)ccc3C12
InChIInChI=1S/C26H31N7O/c1-17-26-21-10-9-18(20-15-27-32(4)16-20)13-22(21)24(11-12-33(26)30-29-17)28-23-8-6-5-7-19(23)14-25(34)31(2)3/h5-10,13,15-17,24,26,28H,11-12,14H2,1-4H3
InChIKeyAWRZLICLBJZACS-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.39
Rot. Bonds5

About N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide

N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide (PubChem CID 174217956) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
PubChem CID174217956
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
SMILESCC1N=NN2CCC(Nc3ccccc3CC(=O)N(C)C)c3cc(-c4cnn(C)c4)ccc3C12
InChIInChI=1S/C26H31N7O/c1-17-26-21-10-9-18(20-15-27-32(4)16-20)13-22(21)24(11-12-33(26)30-29-17)28-23-8-6-5-7-19(23)14-25(34)31(2)3/h5-10,13,15-17,24,26,28H,11-12,14H2,1-4H3
InChIKeyAWRZLICLBJZACS-UHFFFAOYSA-N
XLogP4.39
TPSA78.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide?
The IUPAC name of N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide (CID 174217956) is N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide is CC1N=NN2CCC(Nc3ccccc3CC(=O)N(C)C)c3cc(-c4cnn(C)c4)ccc3C12.
What is the InChIKey of N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide?
The InChIKey is AWRZLICLBJZACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-17-26-21-10-9-18(20-15-27-32(4)16-20)13-22(21)24(11-12-33(26)30-29-17)28-23-8-6-5-7-19(23)14-25(34)31(2)3/h5-10,13,15-17,24,26,28H,11-12,14H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide?
N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide is sourced from PubChem (CID 174217956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).