[7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene

C18H16Cl2F2N4 — CID 54175778

IUPAC[7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene
SMILESCC(CCl)/N=N/N1CCN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C18H16Cl2F2N4/c1-11(10-19)24-25-26-8-7-23-18(13-9-12(20)5-6-16(13)26)17-14(21)3-2-4-15(17)22/h2-6,9,11H,7-8,10H2,1H3/b25-24+
InChIKeyOYGAEQPSSWKRLJ-OCOZRVBESA-N
MW397.26 g/mol
LogP5.27
Rot. Bonds4

About [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene

[7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene (PubChem CID 54175778) has the molecular formula C18H16Cl2F2N4 and a molecular weight of 397.26 g/mol. Its IUPAC name is [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene.

Molecular Properties

Compound Name[7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene
PubChem CID54175778
Molecular FormulaC18H16Cl2F2N4
Molecular Weight397.26 g/mol
Exact Mass396.07
IUPAC Name[7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene
SMILESCC(CCl)/N=N/N1CCN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C18H16Cl2F2N4/c1-11(10-19)24-25-26-8-7-23-18(13-9-12(20)5-6-16(13)26)17-14(21)3-2-4-15(17)22/h2-6,9,11H,7-8,10H2,1H3/b25-24+
InChIKeyOYGAEQPSSWKRLJ-OCOZRVBESA-N
XLogP5.27
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine
CID 21437319
1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one
CID 146250156
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
10-(2,6-difluorophenyl)-13-fluoro-2,4,5,9-tetrazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,9,12,14-hexaene
CID 21494759
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine
CID 12560622
7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 21497504
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937
8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde
CID 88841771
[2-(2,5-dichlorophenyl)-3-fluorophenyl]methanol
CID 118841232
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747

Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene?
The IUPAC name of [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene (CID 54175778) is [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene.
What is the SMILES notation for [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene?
The canonical SMILES for [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene is CC(CCl)/N=N/N1CCN=C(c2c(F)cccc2F)c2cc(Cl)ccc21.
What is the InChIKey of [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene?
The InChIKey is OYGAEQPSSWKRLJ-OCOZRVBESA-N. The full InChI is InChI=1S/C18H16Cl2F2N4/c1-11(10-19)24-25-26-8-7-23-18(13-9-12(20)5-6-16(13)26)17-14(21)3-2-4-15(17)22/h2-6,9,11H,7-8,10H2,1H3/b25-24+.
What are the key properties of [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene?
[7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene has a molecular weight of 397.26 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzodiazepin-1-yl]-(1-chloropropan-2-yl)diazene is sourced from PubChem (CID 54175778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).