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

C17H19FN2 — CID 114346603

IUPAC5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1cc(F)ccc1CN1CCCNc2ccccc21
InChIInChI=1S/C17H19FN2/c1-13-11-15(18)8-7-14(13)12-20-10-4-9-19-16-5-2-3-6-17(16)20/h2-3,5-8,11,19H,4,9-10,12H2,1H3
InChIKeyPIHFEBVJMOPVBY-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.96
Rot. Bonds2

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

5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 114346603) has the molecular formula C17H19FN2 and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID114346603
Molecular FormulaC17H19FN2
Molecular Weight270.35 g/mol
Exact Mass270.15
IUPAC Name5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1cc(F)ccc1CN1CCCNc2ccccc21
InChIInChI=1S/C17H19FN2/c1-13-11-15(18)8-7-14(13)12-20-10-4-9-19-16-5-2-3-6-17(16)20/h2-3,5-8,11,19H,4,9-10,12H2,1H3
InChIKeyPIHFEBVJMOPVBY-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311322
5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 102877852
5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311446
4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile
CID 115311380
5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 116519857
5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 107883138
5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole
CID 115311521
5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311455
5-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311343
5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 64851622
4-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 79015275
4-[(2-methoxy-5-methylphenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 62160462

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 114346603) is 5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is Cc1cc(F)ccc1CN1CCCNc2ccccc21.
What is the InChIKey of 5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is PIHFEBVJMOPVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2/c1-13-11-15(18)8-7-14(13)12-20-10-4-9-19-16-5-2-3-6-17(16)20/h2-3,5-8,11,19H,4,9-10,12H2,1H3.
What are the key properties of 5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 270.35 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 114346603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).