7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine

C16H14ClFN2O — CID 175578723

IUPAC7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCOc1ccc(F)c(C2=NCCNc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H14ClFN2O/c1-21-11-3-4-14(18)12(9-11)16-13-8-10(17)2-5-15(13)19-6-7-20-16/h2-5,8-9,19H,6-7H2,1H3
InChIKeyWXWBHYQXFWUHGQ-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.75
Rot. Bonds2

About 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine

7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 175578723) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID175578723
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCOc1ccc(F)c(C2=NCCNc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H14ClFN2O/c1-21-11-3-4-14(18)12(9-11)16-13-8-10(17)2-5-15(13)19-6-7-20-16/h2-5,8-9,19H,6-7H2,1H3
InChIKeyWXWBHYQXFWUHGQ-UHFFFAOYSA-N
XLogP3.75
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine (CID 175578723) is 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine is COc1ccc(F)c(C2=NCCNc3ccc(Cl)cc32)c1.
What is the InChIKey of 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is WXWBHYQXFWUHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-21-11-3-4-14(18)12(9-11)16-13-8-10(17)2-5-15(13)19-6-7-20-16/h2-5,8-9,19H,6-7H2,1H3.
What are the key properties of 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine?
7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 304.75 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 175578723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).