3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

C19H18FN3O3 — CID 39347905

IUPAC3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1ccccc1F
InChIInChI=1S/C19H18FN3O3/c20-14-7-3-1-5-12(14)11-21-17(24)10-9-16-19(26)22-15-8-4-2-6-13(15)18(25)23-16/h1-8,16H,9-11H2,(H,21,24)(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyBJHBXVDTEKXZKO-INIZCTEOSA-N
MW355.37 g/mol
LogP1.97
Rot. Bonds5

About 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 39347905) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID39347905
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1ccccc1F
InChIInChI=1S/C19H18FN3O3/c20-14-7-3-1-5-12(14)11-21-17(24)10-9-16-19(26)22-15-8-4-2-6-13(15)18(25)23-16/h1-8,16H,9-11H2,(H,21,24)(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyBJHBXVDTEKXZKO-INIZCTEOSA-N
XLogP1.97
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,6-difluorophenyl)methyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75492444
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 51833856
N-[[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 125434161
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 51842319
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide
CID 51834823
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 71825786
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 97161765
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 71826995
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110206479
N-[(2-fluorophenyl)methyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16621979
N-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 124860965
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 71963601

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide (CID 39347905) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide is O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1ccccc1F.
What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is BJHBXVDTEKXZKO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-14-7-3-1-5-12(14)11-21-17(24)10-9-16-19(26)22-15-8-4-2-6-13(15)18(25)23-16/h1-8,16H,9-11H2,(H,21,24)(H,22,26)(H,23,25)/t16-/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide?
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 355.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 39347905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).