N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

C31H35ClN6 — CID 147133615

IUPACN-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(CCN4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C31H35ClN6/c1-22-34-35-31-14-12-29(33-27-10-8-26(32)9-11-27)28-21-25(7-13-30(28)38(22)31)24-5-3-23(4-6-24)15-16-37-19-17-36(2)18-20-37/h3-11,13,21,29,33H,12,14-20H2,1-2H3
InChIKeyBQSGYAVTAVQQCX-UHFFFAOYSA-N
MW527.12 g/mol
LogP5.79
Rot. Bonds6

About N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 147133615) has the molecular formula C31H35ClN6 and a molecular weight of 527.12 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID147133615
Molecular FormulaC31H35ClN6
Molecular Weight527.12 g/mol
Exact Mass526.26
IUPAC NameN-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(CCN4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C31H35ClN6/c1-22-34-35-31-14-12-29(33-27-10-8-26(32)9-11-27)28-21-25(7-13-30(28)38(22)31)24-5-3-23(4-6-24)15-16-37-19-17-36(2)18-20-37/h3-11,13,21,29,33H,12,14-20H2,1-2H3
InChIKeyBQSGYAVTAVQQCX-UHFFFAOYSA-N
XLogP5.79
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.12
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine with MolForge

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Related Compounds

8-Chloro-N-methyl-6-phenyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-1-methanamine
CID 119094
8-Chloro-5-methyl-1-(4-phenylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 155511947
N-(4-chlorophenyl)-1-methyl-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155515650
N-(4-chlorophenyl)-1-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155519067
8-(6-amino-3-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155529162
N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155531898
N-(4-chlorophenyl)-1-methyl-8-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155543134
8-(2-amino-4-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155549061
N-(4-chlorophenyl)-1-methyl-8-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155553610
8-(2-aminopyrimidin-5-yl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155554114
N-(4-chlorophenyl)-1-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155554980
6-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]-3,4-dihydro-1H-quinolin-2-one
CID 155557702

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The IUPAC name of N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 147133615) is N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.
What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The canonical SMILES for N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is Cc1nnc2n1-c1ccc(-c3ccc(CCN4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is BQSGYAVTAVQQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6/c1-22-34-35-31-14-12-29(33-27-10-8-26(32)9-11-27)28-21-25(7-13-30(28)38(22)31)24-5-3-23(4-6-24)15-16-37-19-17-36(2)18-20-37/h3-11,13,21,29,33H,12,14-20H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 527.12 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-methyl-8-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 147133615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).