N-methyl-2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide

C25H29N7O — CID 174217939

IUPACN-methyl-2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
SMILESCNC(=O)Cc1cccc(NC2CCN3N=NC(C)C3c3ccc(-c4cnn(C)c4)cc32)c1
InChIInChI=1S/C25H29N7O/c1-16-25-21-8-7-18(19-14-27-31(3)15-19)13-22(21)23(9-10-32(25)30-29-16)28-20-6-4-5-17(11-20)12-24(33)26-2/h4-8,11,13-16,23,25,28H,9-10,12H2,1-3H3,(H,26,33)
InChIKeyVDVGTVKVUADJJH-UHFFFAOYSA-N
MW443.56 g/mol
LogP4.04
Rot. Bonds5

About N-methyl-2-[3-[[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-methyl-2-[3-[[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 174217939) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is N-methyl-2-[3-[[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-methyl-2-[3-[[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 CID174217939
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC NameN-methyl-2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
SMILESCNC(=O)Cc1cccc(NC2CCN3N=NC(C)C3c3ccc(-c4cnn(C)c4)cc32)c1
InChIInChI=1S/C25H29N7O/c1-16-25-21-8-7-18(19-14-27-31(3)15-19)13-22(21)23(9-10-32(25)30-29-16)28-20-6-4-5-17(11-20)12-24(33)26-2/h4-8,11,13-16,23,25,28H,9-10,12H2,1-3H3,(H,26,33)
InChIKeyVDVGTVKVUADJJH-UHFFFAOYSA-N
XLogP4.04
TPSA86.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[[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-methyl-2-[3-[[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 174217939) is N-methyl-2-[3-[[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-methyl-2-[3-[[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-methyl-2-[3-[[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 CNC(=O)Cc1cccc(NC2CCN3N=NC(C)C3c3ccc(-c4cnn(C)c4)cc32)c1.
What is the InChIKey of N-methyl-2-[3-[[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 VDVGTVKVUADJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-16-25-21-8-7-18(19-14-27-31(3)15-19)13-22(21)23(9-10-32(25)30-29-16)28-20-6-4-5-17(11-20)12-24(33)26-2/h4-8,11,13-16,23,25,28H,9-10,12H2,1-3H3,(H,26,33).
What are the key properties of N-methyl-2-[3-[[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-methyl-2-[3-[[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 443.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[[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 174217939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).