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

C16H19N3O — CID 63985916

IUPAC1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cccc(CN2CCNCc3ccccc32)n1
InChIInChI=1S/C16H19N3O/c1-20-16-8-4-6-14(18-16)12-19-10-9-17-11-13-5-2-3-7-15(13)19/h2-8,17H,9-12H2,1H3
InChIKeySNXLNYJHSGQBFB-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.20
Rot. Bonds3

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

1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63985916) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63985916
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cccc(CN2CCNCc3ccccc32)n1
InChIInChI=1S/C16H19N3O/c1-20-16-8-4-6-14(18-16)12-19-10-9-17-11-13-5-2-3-7-15(13)19/h2-8,17H,9-12H2,1H3
InChIKeySNXLNYJHSGQBFB-UHFFFAOYSA-N
XLogP2.20
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63985916) is 1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is COc1cccc(CN2CCNCc3ccccc32)n1.
What is the InChIKey of 1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is SNXLNYJHSGQBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-20-16-8-4-6-14(18-16)12-19-10-9-17-11-13-5-2-3-7-15(13)19/h2-8,17H,9-12H2,1H3.
What are the key properties of 1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 269.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63985916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).