7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine

C16H17Cl2N3 — CID 75422316

IUPAC7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(Cc2cccnc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C16H17Cl2N3/c1-20-8-3-9-21(11-12-4-2-7-19-16(12)18)15-10-13(17)5-6-14(15)20/h2,4-7,10H,3,8-9,11H2,1H3
InChIKeyWWZXODSUIDGJGL-UHFFFAOYSA-N
MW322.24 g/mol
LogP4.23
Rot. Bonds2

About 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine

7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 75422316) has the molecular formula C16H17Cl2N3 and a molecular weight of 322.24 g/mol. Its IUPAC name is 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID75422316
Molecular FormulaC16H17Cl2N3
Molecular Weight322.24 g/mol
Exact Mass321.08
IUPAC Name7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(Cc2cccnc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C16H17Cl2N3/c1-20-8-3-9-21(11-12-4-2-7-19-16(12)18)15-10-13(17)5-6-14(15)20/h2,4-7,10H,3,8-9,11H2,1H3
InChIKeyWWZXODSUIDGJGL-UHFFFAOYSA-N
XLogP4.23
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine (CID 75422316) is 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine is CN1CCCN(Cc2cccnc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is WWZXODSUIDGJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3/c1-20-8-3-9-21(11-12-4-2-7-19-16(12)18)15-10-13(17)5-6-14(15)20/h2,4-7,10H,3,8-9,11H2,1H3.
What are the key properties of 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 322.24 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(2-chloro-3-pyridinyl)methyl]-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 75422316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).