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

C15H15Cl2N3 — CID 116519857

IUPAC5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESClc1cc(Cl)c(CN2CCCNc3ccccc32)cn1
InChIInChI=1S/C15H15Cl2N3/c16-12-8-15(17)19-9-11(12)10-20-7-3-6-18-13-4-1-2-5-14(13)20/h1-2,4-5,8-9,18H,3,6-7,10H2
InChIKeyDWNXUWHPJZNCFF-UHFFFAOYSA-N
MW308.21 g/mol
LogP4.21
Rot. Bonds2

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

5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 116519857) has the molecular formula C15H15Cl2N3 and a molecular weight of 308.21 g/mol. Its IUPAC name is 5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID116519857
Molecular FormulaC15H15Cl2N3
Molecular Weight308.21 g/mol
Exact Mass307.06
IUPAC Name5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESClc1cc(Cl)c(CN2CCCNc3ccccc32)cn1
InChIInChI=1S/C15H15Cl2N3/c16-12-8-15(17)19-9-11(12)10-20-7-3-6-18-13-4-1-2-5-14(13)20/h1-2,4-5,8-9,18H,3,6-7,10H2
InChIKeyDWNXUWHPJZNCFF-UHFFFAOYSA-N
XLogP4.21
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-chloropyrazin-2-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 103055274
1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 116519024
5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 107883138
5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311322
4-[(2,5-dichlorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 65317921
5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 114346603
4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile
CID 115311380
5-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311343
5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311321
5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 102877852
5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311455
5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311446

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 116519857) is 5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is Clc1cc(Cl)c(CN2CCCNc3ccccc32)cn1.
What is the InChIKey of 5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is DWNXUWHPJZNCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3/c16-12-8-15(17)19-9-11(12)10-20-7-3-6-18-13-4-1-2-5-14(13)20/h1-2,4-5,8-9,18H,3,6-7,10H2.
What are the key properties of 5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 308.21 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 116519857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).