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

C25H21ClN6 — CID 162495377

IUPACN-(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
SMILESCc1nnn2c1-c1ccc(-c3ccnc4c3CC=N4)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H21ClN6/c1-15-24-20-7-2-16(19-8-11-27-25-21(19)9-12-28-25)14-22(20)23(10-13-32(24)31-30-15)29-18-5-3-17(26)4-6-18/h2-8,11-12,14,23,29H,9-10,13H2,1H3
InChIKeyXOPHIHLCQRBDIM-UHFFFAOYSA-N
MW440.94 g/mol
LogP5.78
Rot. Bonds3

About 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

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 (PubChem CID 162495377) has the molecular formula C25H21ClN6 and a molecular weight of 440.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID162495377
Molecular FormulaC25H21ClN6
Molecular Weight440.94 g/mol
Exact Mass440.15
IUPAC NameN-(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
SMILESCc1nnn2c1-c1ccc(-c3ccnc4c3CC=N4)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C25H21ClN6/c1-15-24-20-7-2-16(19-8-11-27-25-21(19)9-12-28-25)14-22(20)23(10-13-32(24)31-30-15)29-18-5-3-17(26)4-6-18/h2-8,11-12,14,23,29H,9-10,13H2,1H3
InChIKeyXOPHIHLCQRBDIM-UHFFFAOYSA-N
XLogP5.78
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.94
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnn2c1-c1ccc(-c3ccnc4c3CC=N4)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of 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?
The InChIKey is XOPHIHLCQRBDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6/c1-15-24-20-7-2-16(19-8-11-27-25-21(19)9-12-28-25)14-22(20)23(10-13-32(24)31-30-15)29-18-5-3-17(26)4-6-18/h2-8,11-12,14,23,29H,9-10,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 440.94 g/mol, XLogP of 5.78, 3 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-9-(3H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 162495377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).