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

C18H14FN3 — CID 136600123

IUPAC7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NC/C(=N\C)N2
InChIInChI=1S/C18H14FN3/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/h1,4-10H,11H2,2H3,(H,20,22)
InChIKeyLPVDMFOHJSHLKR-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.10
Rot. Bonds1

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

7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 136600123) has the molecular formula C18H14FN3 and a molecular weight of 291.33 g/mol. Its IUPAC name is 7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID136600123
Molecular FormulaC18H14FN3
Molecular Weight291.33 g/mol
Exact Mass291.12
IUPAC Name7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NC/C(=N\C)N2
InChIInChI=1S/C18H14FN3/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/h1,4-10H,11H2,2H3,(H,20,22)
InChIKeyLPVDMFOHJSHLKR-UHFFFAOYSA-N
XLogP3.10
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

RO-5-4933 free base
CID 17912
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N-(2,4-dimethylphenyl)-N'-[(2,4-dimethylphenyl)iminomethyl]ethanimidamide
CID 57026646
6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-benzo[f]imidazo[1,5-a][1,4]diazepine
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2-amino-5-phenyl-7-trifluoromethyl-3H-1,4-benzodiazepine
CID 15079734
8-ethyl-6-(2-fluorophenyl)-1-methyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine
CID 20464499
[7-ethyl-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine
CID 20464501
7-Ethynyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 21065252
N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine
CID 21431422
5-(2-Fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine
CID 22949553
9-Fluoro-2-methyl-7-phenyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
CID 53637602

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 136600123) is 7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine is C#Cc1ccc2c(c1)C(c1ccccc1F)=NC/C(=N\C)N2.
What is the InChIKey of 7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is LPVDMFOHJSHLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3/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/h1,4-10H,11H2,2H3,(H,20,22).
What are the key properties of 7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 291.33 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 136600123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).