3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine

C15H13Cl3N2 — CID 102751220

IUPAC3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESClc1cc(Cl)c(N2CCc3ccccc3CC2)nc1Cl
InChIInChI=1S/C15H13Cl3N2/c16-12-9-13(17)15(19-14(12)18)20-7-5-10-3-1-2-4-11(10)6-8-20/h1-4,9H,5-8H2
InChIKeyHTKPDMAZKXVDCN-UHFFFAOYSA-N
MW327.64 g/mol
LogP4.65
Rot. Bonds1

About 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine

3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 102751220) has the molecular formula C15H13Cl3N2 and a molecular weight of 327.64 g/mol. Its IUPAC name is 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID102751220
Molecular FormulaC15H13Cl3N2
Molecular Weight327.64 g/mol
Exact Mass326.01
IUPAC Name3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESClc1cc(Cl)c(N2CCc3ccccc3CC2)nc1Cl
InChIInChI=1S/C15H13Cl3N2/c16-12-9-13(17)15(19-14(12)18)20-7-5-10-3-1-2-4-11(10)6-8-20/h1-4,9H,5-8H2
InChIKeyHTKPDMAZKXVDCN-UHFFFAOYSA-N
XLogP4.65
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.64
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Related Compounds

1-methyl-4-(3,5,6-trichloro-2-pyridinyl)piperazine
CID 102750107
3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 79631998
4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 102751070
1-(3,5,6-trichloro-2-pyridinyl)piperazine
CID 103607077
1-(3,5,6-trichloro-2-pyridinyl)piperidin-4-ol
CID 102750128
2,3,5-trichloro-6-(4-methoxypiperidin-1-yl)pyridine
CID 102750334
2-methyl-1-(3,5,6-trichloro-2-pyridinyl)-2,3-dihydroindole
CID 102749863
4-methyl-1-(3,5,6-trichloro-2-pyridinyl)azepane
CID 102751116
4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde
CID 66367551
4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde
CID 80687709
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 62483560
2-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 53408781

Frequently Asked Questions

What is the IUPAC name of 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 102751220) is 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine is Clc1cc(Cl)c(N2CCc3ccccc3CC2)nc1Cl.
What is the InChIKey of 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is HTKPDMAZKXVDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2/c16-12-9-13(17)15(19-14(12)18)20-7-5-10-3-1-2-4-11(10)6-8-20/h1-4,9H,5-8H2.
What are the key properties of 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 327.64 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 102751220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).