2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide

C18H17ClFN3O — CID 3086937

IUPAC2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
SMILESCN1c2ccc(Cl)cc2C(c2ccccc2F)=NCC1CC(N)=O
InChIInChI=1S/C18H17ClFN3O/c1-23-12(9-17(21)24)10-22-18(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23/h2-8,12H,9-10H2,1H3,(H2,21,24)
InChIKeyUHABRMZPAVZIRU-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.01
Rot. Bonds3

About 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide

2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide (PubChem CID 3086937) has the molecular formula C18H17ClFN3O and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
PubChem CID3086937
Molecular FormulaC18H17ClFN3O
Molecular Weight345.81 g/mol
Exact Mass345.10
IUPAC Name2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
SMILESCN1c2ccc(Cl)cc2C(c2ccccc2F)=NCC1CC(N)=O
InChIInChI=1S/C18H17ClFN3O/c1-23-12(9-17(21)24)10-22-18(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23/h2-8,12H,9-10H2,1H3,(H2,21,24)
InChIKeyUHABRMZPAVZIRU-UHFFFAOYSA-N
XLogP3.01
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]benzamide
CID 10718445
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
N-[2-[(2R)-7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-2-carboxamide
CID 73352661
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
N-[2-[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-3-carboxamide
CID 73349647
N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]-1H-indole-2-carboxamide
CID 10527816
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde
CID 88841771
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70621630

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide?
The IUPAC name of 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide (CID 3086937) is 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide.
What is the SMILES notation for 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide?
The canonical SMILES for 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide is CN1c2ccc(Cl)cc2C(c2ccccc2F)=NCC1CC(N)=O.
What is the InChIKey of 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide?
The InChIKey is UHABRMZPAVZIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O/c1-23-12(9-17(21)24)10-22-18(13-4-2-3-5-15(13)20)14-8-11(19)6-7-16(14)23/h2-8,12H,9-10H2,1H3,(H2,21,24).
What are the key properties of 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide?
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide has a molecular weight of 345.81 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide is sourced from PubChem (CID 3086937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).