tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate

C26H27ClN6O2 — CID 162495323

IUPACtert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate
SMILESCc1nnn2c1-c1ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H27ClN6O2/c1-16-24-21-10-5-17(18-14-28-33(15-18)25(34)35-26(2,3)4)13-22(21)23(11-12-32(24)31-30-16)29-20-8-6-19(27)7-9-20/h5-10,13-15,23,29H,11-12H2,1-4H3
InChIKeyHAVSJKMKCPUXQY-UHFFFAOYSA-N
MW491.00 g/mol
LogP6.11
Rot. Bonds3

About tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate

tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate (PubChem CID 162495323) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate
PubChem CID162495323
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Nametert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate
SMILESCc1nnn2c1-c1ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H27ClN6O2/c1-16-24-21-10-5-17(18-14-28-33(15-18)25(34)35-26(2,3)4)13-22(21)23(11-12-32(24)31-30-16)29-20-8-6-19(27)7-9-20/h5-10,13-15,23,29H,11-12H2,1-4H3
InChIKeyHAVSJKMKCPUXQY-UHFFFAOYSA-N
XLogP6.11
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162495277
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
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
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
(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
CID 166878514
N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine
CID 166877674
tert-butyl 4-[(7S)-7-amino-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162495247
4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide
CID 166881429
9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 162495292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate is Cc1nnn2c1-c1ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate?
The InChIKey is HAVSJKMKCPUXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-16-24-21-10-5-17(18-14-28-33(15-18)25(34)35-26(2,3)4)13-22(21)23(11-12-32(24)31-30-16)29-20-8-6-19(27)7-9-20/h5-10,13-15,23,29H,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate?
tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate has a molecular weight of 491.00 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 162495323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).