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

C23H22N6O2 — CID 155043672

IUPAC3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C23H22N6O2/c1-14-22-19-7-6-15(17-12-24-28(2)13-17)11-20(19)21(8-9-29(22)27-26-14)25-18-5-3-4-16(10-18)23(30)31/h3-7,10-13,21,25H,8-9H2,1-2H3,(H,30,31)
InChIKeyUIMSNGORSTWGOG-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.91
Rot. Bonds4

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

3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid (PubChem CID 155043672) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid
PubChem CID155043672
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C23H22N6O2/c1-14-22-19-7-6-15(17-12-24-28(2)13-17)11-20(19)21(8-9-29(22)27-26-14)25-18-5-3-4-16(10-18)23(30)31/h3-7,10-13,21,25H,8-9H2,1-2H3,(H,30,31)
InChIKeyUIMSNGORSTWGOG-UHFFFAOYSA-N
XLogP3.91
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
CID 155042899
N-methyl-2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
CID 155043558
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
3-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-1-ol
CID 162495386
lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide
CID 163697469
N-(4-chlorophenyl)-1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042790
1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042834
tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate
CID 162495323
4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide
CID 166881429
N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155043075
N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 172816479
(7S)-N-(3-chlorophenyl)-1-methyl-9-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042798

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid?
The IUPAC name of 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid (CID 155043672) is 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid?
The canonical SMILES for 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid is Cc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1cccc(C(=O)O)c1)CC2.
What is the InChIKey of 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid?
The InChIKey is UIMSNGORSTWGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-14-22-19-7-6-15(17-12-24-28(2)13-17)11-20(19)21(8-9-29(22)27-26-14)25-18-5-3-4-16(10-18)23(30)31/h3-7,10-13,21,25H,8-9H2,1-2H3,(H,30,31).
What are the key properties of 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid?
3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid has a molecular weight of 414.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid is sourced from PubChem (CID 155043672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).