7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

C16H13ClF2N2 — CID 21416061

IUPAC7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF2N2/c1-21-8-7-20-16(11-9-10(17)5-6-14(11)21)15-12(18)3-2-4-13(15)19/h2-6,9H,7-8H2,1H3
InChIKeyRJUQNZUDHPJGEP-UHFFFAOYSA-N
MW306.74 g/mol
LogP3.91
Rot. Bonds1

About 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 21416061) has the molecular formula C16H13ClF2N2 and a molecular weight of 306.74 g/mol. Its IUPAC name is 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID21416061
Molecular FormulaC16H13ClF2N2
Molecular Weight306.74 g/mol
Exact Mass306.07
IUPAC Name7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF2N2/c1-21-8-7-20-16(11-9-10(17)5-6-14(11)21)15-12(18)3-2-4-13(15)19/h2-6,9H,7-8H2,1H3
InChIKeyRJUQNZUDHPJGEP-UHFFFAOYSA-N
XLogP3.91
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 21416061) is 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(c2c(F)cccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is RJUQNZUDHPJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2/c1-21-8-7-20-16(11-9-10(17)5-6-14(11)21)15-12(18)3-2-4-13(15)19/h2-6,9H,7-8H2,1H3.
What are the key properties of 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 306.74 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2,6-difluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 21416061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).