1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H19FN2O — CID 102877727

IUPAC1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1ccc(CN2CCNCc3ccccc32)c(F)c1
InChIInChI=1S/C17H19FN2O/c1-21-15-7-6-14(16(18)10-15)12-20-9-8-19-11-13-4-2-3-5-17(13)20/h2-7,10,19H,8-9,11-12H2,1H3
InChIKeyWVYSDGVDNXOQSH-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.94
Rot. Bonds3

About 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 102877727) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID102877727
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1ccc(CN2CCNCc3ccccc32)c(F)c1
InChIInChI=1S/C17H19FN2O/c1-21-15-7-6-14(16(18)10-15)12-20-9-8-19-11-13-4-2-3-5-17(13)20/h2-7,10,19H,8-9,11-12H2,1H3
InChIKeyWVYSDGVDNXOQSH-UHFFFAOYSA-N
XLogP2.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 102877727) is 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is COc1ccc(CN2CCNCc3ccccc32)c(F)c1.
What is the InChIKey of 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is WVYSDGVDNXOQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-21-15-7-6-14(16(18)10-15)12-20-9-8-19-11-13-4-2-3-5-17(13)20/h2-7,10,19H,8-9,11-12H2,1H3.
What are the key properties of 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 286.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 102877727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).