7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine

C18H18FN3 — CID 135721031

IUPAC7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESCCc1ccc2c(c1)C(c1ccccc1F)=NC/C(=N\C)N2
InChIInChI=1S/C18H18FN3/c1-3-12-8-9-16-14(10-12)18(21-11-17(20-2)22-16)13-6-4-5-7-15(13)19/h4-10H,3,11H2,1-2H3,(H,20,22)
InChIKeyMRPLGXTWKFSCKZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.68
Rot. Bonds2

About 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine

7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135721031) has the molecular formula C18H18FN3 and a molecular weight of 295.36 g/mol. Its IUPAC name is 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135721031
Molecular FormulaC18H18FN3
Molecular Weight295.36 g/mol
Exact Mass295.15
IUPAC Name7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESCCc1ccc2c(c1)C(c1ccccc1F)=NC/C(=N\C)N2
InChIInChI=1S/C18H18FN3/c1-3-12-8-9-16-14(10-12)18(21-11-17(20-2)22-16)13-6-4-5-7-15(13)19/h4-10H,3,11H2,1-2H3,(H,20,22)
InChIKeyMRPLGXTWKFSCKZ-UHFFFAOYSA-N
XLogP3.68
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135721031) is 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine is CCc1ccc2c(c1)C(c1ccccc1F)=NC/C(=N\C)N2.
What is the InChIKey of 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is MRPLGXTWKFSCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3/c1-3-12-8-9-16-14(10-12)18(21-11-17(20-2)22-16)13-6-4-5-7-15(13)19/h4-10H,3,11H2,1-2H3,(H,20,22).
What are the key properties of 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 295.36 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135721031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).