4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine

C17H17FN2 — CID 12909690

IUPAC4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
SMILESCC1=Nc2ccccc2CC(c2ccc(F)cc2)N1C
InChIInChI=1S/C17H17FN2/c1-12-19-16-6-4-3-5-14(16)11-17(20(12)2)13-7-9-15(18)10-8-13/h3-10,17H,11H2,1-2H3
InChIKeyQPCDTCXPDOKAKJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.10
Rot. Bonds1

About 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine

4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine (PubChem CID 12909690) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
PubChem CID12909690
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
SMILESCC1=Nc2ccccc2CC(c2ccc(F)cc2)N1C
InChIInChI=1S/C17H17FN2/c1-12-19-16-6-4-3-5-14(16)11-17(20(12)2)13-7-9-15(18)10-8-13/h3-10,17H,11H2,1-2H3
InChIKeyQPCDTCXPDOKAKJ-UHFFFAOYSA-N
XLogP4.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine?
The IUPAC name of 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine (CID 12909690) is 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine.
What is the SMILES notation for 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine?
The canonical SMILES for 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine is CC1=Nc2ccccc2CC(c2ccc(F)cc2)N1C.
What is the InChIKey of 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine?
The InChIKey is QPCDTCXPDOKAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-12-19-16-6-4-3-5-14(16)11-17(20(12)2)13-7-9-15(18)10-8-13/h3-10,17H,11H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine?
4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine has a molecular weight of 268.34 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine is sourced from PubChem (CID 12909690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).