N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine

C19H16FN3 — CID 135784022

IUPACN-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#CC(C)/N=C1\CN=C(c2ccccc2)c2cc(F)ccc2N1
InChIInChI=1S/C19H16FN3/c1-3-13(2)22-18-12-21-19(14-7-5-4-6-8-14)16-11-15(20)9-10-17(16)23-18/h1,4-11,13H,12H2,2H3,(H,22,23)
InChIKeyPNXSMLIPIACQFK-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.51
Rot. Bonds2

About N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine

N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135784022) has the molecular formula C19H16FN3 and a molecular weight of 305.36 g/mol. Its IUPAC name is N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135784022
Molecular FormulaC19H16FN3
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC NameN-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#CC(C)/N=C1\CN=C(c2ccccc2)c2cc(F)ccc2N1
InChIInChI=1S/C19H16FN3/c1-3-13(2)22-18-12-21-19(14-7-5-4-6-8-14)16-11-15(20)9-10-17(16)23-18/h1,4-11,13H,12H2,2H3,(H,22,23)
InChIKeyPNXSMLIPIACQFK-UHFFFAOYSA-N
XLogP3.51
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.51
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

7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161006111
N,7-dimethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 137079379
5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135783985
7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 136600123
7-chloro-N-(2-methylphenyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 136773346
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-(1-hydroxypropyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161069194
7-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-amine
CID 22153689
2-methylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepine
CID 59966586
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138
7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 167814327
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135784022) is N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine is C#CC(C)/N=C1\CN=C(c2ccccc2)c2cc(F)ccc2N1.
What is the InChIKey of N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is PNXSMLIPIACQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3/c1-3-13(2)22-18-12-21-19(14-7-5-4-6-8-14)16-11-15(20)9-10-17(16)23-18/h1,4-11,13H,12H2,2H3,(H,22,23).
What are the key properties of N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 305.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135784022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).