5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine

C18H13ClFN3 — CID 135783985

IUPAC5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#CC/N=C1\CN=C(c2ccccc2Cl)c2cc(F)ccc2N1
InChIInChI=1S/C18H13ClFN3/c1-2-9-21-17-11-22-18(13-5-3-4-6-15(13)19)14-10-12(20)7-8-16(14)23-17/h1,3-8,10H,9,11H2,(H,21,23)
InChIKeyBMMRQPZLDQMUDU-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.77
Rot. Bonds2

About 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine

5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135783985) has the molecular formula C18H13ClFN3 and a molecular weight of 325.77 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135783985
Molecular FormulaC18H13ClFN3
Molecular Weight325.77 g/mol
Exact Mass325.08
IUPAC Name5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#CC/N=C1\CN=C(c2ccccc2Cl)c2cc(F)ccc2N1
InChIInChI=1S/C18H13ClFN3/c1-2-9-21-17-11-22-18(13-5-3-4-6-15(13)19)14-10-12(20)7-8-16(14)23-17/h1,3-8,10H,9,11H2,(H,21,23)
InChIKeyBMMRQPZLDQMUDU-UHFFFAOYSA-N
XLogP3.77
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.77
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-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135783989
5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 152781710
7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135784037
N-but-3-yn-2-yl-7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135784022
7-ethynyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 136600123
5-(2-chlorophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332589
7-ethyl-5-(2-fluorophenyl)-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135721031
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
6-(2-chlorophenyl)-8-fluoro-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21487182
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
5-(2-chlorophenyl)-N-(1,3-dichloropropan-2-ylideneamino)-8-fluoro-3H-1,4-benzodiazepin-2-amine
CID 21431454
[2-(2-chloro-5-fluorophenyl)phenyl]methanamine
CID 105395671

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135783985) is 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine is C#CC/N=C1\CN=C(c2ccccc2Cl)c2cc(F)ccc2N1.
What is the InChIKey of 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is BMMRQPZLDQMUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3/c1-2-9-21-17-11-22-18(13-5-3-4-6-15(13)19)14-10-12(20)7-8-16(14)23-17/h1,3-8,10H,9,11H2,(H,21,23).
What are the key properties of 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 325.77 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-fluoro-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135783985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).