2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide

C25H21ClFN3O2 — CID 3637319

IUPAC2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)c1
InChIInChI=1S/C25H21ClFN3O2/c1-2-16-6-5-7-18(12-16)29-23(31)15-30-22-11-10-17(26)13-20(22)25(28-14-24(30)32)19-8-3-4-9-21(19)27/h3-13H,2,14-15H2,1H3,(H,29,31)
InChIKeyUDLOGAOXJRSDKA-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.86
Rot. Bonds5

About 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide

2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide (PubChem CID 3637319) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
PubChem CID3637319
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)c1
InChIInChI=1S/C25H21ClFN3O2/c1-2-16-6-5-7-18(12-16)29-23(31)15-30-22-11-10-17(26)13-20(22)25(28-14-24(30)32)19-8-3-4-9-21(19)27/h3-13H,2,14-15H2,1H3,(H,29,31)
InChIKeyUDLOGAOXJRSDKA-UHFFFAOYSA-N
XLogP4.86
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3712160
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
CID 3058265
methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
CID 54545105
7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 13988
2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 4076202
N-(3-ethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 36846051

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide (CID 3637319) is 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CN2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)c1.
What is the InChIKey of 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide?
The InChIKey is UDLOGAOXJRSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-2-16-6-5-7-18(12-16)29-23(31)15-30-22-11-10-17(26)13-20(22)25(28-14-24(30)32)19-8-3-4-9-21(19)27/h3-13H,2,14-15H2,1H3,(H,29,31).
What are the key properties of 2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide?
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide has a molecular weight of 449.91 g/mol, XLogP of 4.86, 5 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)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 3637319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).