1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

C25H23N7 — CID 155042834

IUPAC1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc3cccnc3c1)CC2
InChIInChI=1S/C25H23N7/c1-16-25-21-8-6-18(19-14-27-31(2)15-19)12-22(21)23(9-11-32(25)30-29-16)28-20-7-5-17-4-3-10-26-24(17)13-20/h3-8,10,12-15,23,28H,9,11H2,1-2H3
InChIKeyMLMOEQCDTRAFDM-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.76
Rot. Bonds3

About 1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (PubChem CID 155042834) has the molecular formula C25H23N7 and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.

Molecular Properties

Compound Name1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
PubChem CID155042834
Molecular FormulaC25H23N7
Molecular Weight421.51 g/mol
Exact Mass421.20
IUPAC Name1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc3cccnc3c1)CC2
InChIInChI=1S/C25H23N7/c1-16-25-21-8-6-18(19-14-27-31(2)15-19)12-22(21)23(9-11-32(25)30-29-16)28-20-7-5-17-4-3-10-26-24(17)13-20/h3-8,10,12-15,23,28H,9,11H2,1-2H3
InChIKeyMLMOEQCDTRAFDM-UHFFFAOYSA-N
XLogP4.76
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042790
3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
CID 155042899
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
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
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
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
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
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-(4-chlorophenyl)-1-methyl-9-(3H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 162495377
4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide
CID 166881429
(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
CID 166878514

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The IUPAC name of 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) is 1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.
What is the SMILES notation for 1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The canonical SMILES for 1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is Cc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc3cccnc3c1)CC2.
What is the InChIKey of 1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The InChIKey is MLMOEQCDTRAFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7/c1-16-25-21-8-6-18(19-14-27-31(2)15-19)12-22(21)23(9-11-32(25)30-29-16)28-20-7-5-17-4-3-10-26-24(17)13-20/h3-8,10,12-15,23,28H,9,11H2,1-2H3.
What are the key properties of 1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine has a molecular weight of 421.51 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 155042834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).