1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine

C16H16Cl2N2 — CID 116519024

IUPAC1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1cc(Cl)c(CN2CCCCc3ccccc32)cn1
InChIInChI=1S/C16H16Cl2N2/c17-14-9-16(18)19-10-13(14)11-20-8-4-3-6-12-5-1-2-7-15(12)20/h1-2,5,7,9-10H,3-4,6,8,11H2
InChIKeyIENPSXBYWVGDOY-UHFFFAOYSA-N
MW307.22 g/mol
LogP4.73
Rot. Bonds2

About 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine

1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 116519024) has the molecular formula C16H16Cl2N2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID116519024
Molecular FormulaC16H16Cl2N2
Molecular Weight307.22 g/mol
Exact Mass306.07
IUPAC Name1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1cc(Cl)c(CN2CCCCc3ccccc32)cn1
InChIInChI=1S/C16H16Cl2N2/c17-14-9-16(18)19-10-13(14)11-20-8-4-3-6-12-5-1-2-7-15(12)20/h1-2,5,7,9-10H,3-4,6,8,11H2
InChIKeyIENPSXBYWVGDOY-UHFFFAOYSA-N
XLogP4.73
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 116519857
1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 79255924
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)aniline
CID 28721399
1-[(2-chloro-5-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 43350274
1-[(2-chloro-3-pyridinyl)methyl]-2,3-dihydroindole
CID 62470174
5-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyridine-3-carboxylic acid
CID 117212734
[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-pyridinyl]hydrazine
CID 62471565
5-[(2-chlorophenyl)methoxy]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyran-4-one
CID 7541832
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 15488047
2-chloro-3-(2,3-dihydroindol-1-ylmethyl)quinoline
CID 60669763
1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-2H-quinoline
CID 75398516
1-[(2-bromo-4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 63462245

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 116519024) is 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine is Clc1cc(Cl)c(CN2CCCCc3ccccc32)cn1.
What is the InChIKey of 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is IENPSXBYWVGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2/c17-14-9-16(18)19-10-13(14)11-20-8-4-3-6-12-5-1-2-7-15(12)20/h1-2,5,7,9-10H,3-4,6,8,11H2.
What are the key properties of 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 307.22 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 116519024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).