8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde

C19H13ClFN3O — CID 88841771

IUPAC8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde
SMILESCc1nc2n(c1C=O)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C19H13ClFN3O/c1-11-17(10-25)24-16-7-6-12(20)8-14(16)19(22-9-18(24)23-11)13-4-2-3-5-15(13)21/h2-8,10H,9H2,1H3
InChIKeyPEZRNRPZPXUNAY-UHFFFAOYSA-N
MW353.78 g/mol
LogP4.14
Rot. Bonds2

About 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde

8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde (PubChem CID 88841771) has the molecular formula C19H13ClFN3O and a molecular weight of 353.78 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde
PubChem CID88841771
Molecular FormulaC19H13ClFN3O
Molecular Weight353.78 g/mol
Exact Mass353.07
IUPAC Name8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde
SMILESCc1nc2n(c1C=O)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C19H13ClFN3O/c1-11-17(10-25)24-16-7-6-12(20)8-14(16)19(22-9-18(24)23-11)13-4-2-3-5-15(13)21/h2-8,10H,9H2,1H3
InChIKeyPEZRNRPZPXUNAY-UHFFFAOYSA-N
XLogP4.14
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812
1-[8-chloro-6-(2-chlorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
CID 14357896
8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12801958
1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
CID 15079809
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
ethyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079786
methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079782
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde?
The IUPAC name of 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde (CID 88841771) is 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde?
The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde is Cc1nc2n(c1C=O)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde?
The InChIKey is PEZRNRPZPXUNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O/c1-11-17(10-25)24-16-7-6-12(20)8-14(16)19(22-9-18(24)23-11)13-4-2-3-5-15(13)21/h2-8,10H,9H2,1H3.
What are the key properties of 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde?
8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde has a molecular weight of 353.78 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 88841771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).