methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate

C19H19FN2O3 — CID 3238205

IUPACmethyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(F)cc2)c2ccccc2C1
InChIInChI=1S/C19H19FN2O3/c1-25-18(23)13-21-10-11-22(17-5-3-2-4-15(17)12-21)19(24)14-6-8-16(20)9-7-14/h2-9H,10-13H2,1H3
InChIKeyAKAHDSWAKABNAX-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate

methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate (PubChem CID 3238205) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate
PubChem CID3238205
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Namemethyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(F)cc2)c2ccccc2C1
InChIInChI=1S/C19H19FN2O3/c1-25-18(23)13-21-10-11-22(17-5-3-2-4-15(17)12-21)19(24)14-6-8-16(20)9-7-14/h2-9H,10-13H2,1H3
InChIKeyAKAHDSWAKABNAX-UHFFFAOYSA-N
XLogP2.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate with MolForge

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Related Compounds

3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
Cyclopeptine
CID 179574
Dehydrocyclopeptine
CID 15649436
N-[2-(azepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 579553
3,4-Dihydro-7-fluoro-4-methyl-1H-1,4-benzodiazepine-2,5-dione
CID 658990
N-Benzyl-2-(4-methyl-2,5-dioxo-2,3,4,5-tetrahydro-benzo[e][1,4]diazepin-1-yl)-propionamide
CID 646610
N-(4-Dimethylamino-phenyl)-2-(4-methyl-2,5-dioxo-2,3,4,5-tetrahydro-benzo[e][1,4]diazepin-1-yl)-acetamide
CID 653857
7-fluoro-4-(3-fluorobenzoyl)-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 3376214
7-Fluoro-4-(4-methylbenzoyl)-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
CID 4451422
7-fluoro-4-(2-fluorobenzoyl)-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 4580500
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24686110
Bz(2-F)-Val-OGly-Sar-NHPh(4-Me)
CID 16246944

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate (CID 3238205) is methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate is COC(=O)CN1CCN(C(=O)c2ccc(F)cc2)c2ccccc2C1.
What is the InChIKey of methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate?
The InChIKey is AKAHDSWAKABNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-25-18(23)13-21-10-11-22(17-5-3-2-4-15(17)12-21)19(24)14-6-8-16(20)9-7-14/h2-9H,10-13H2,1H3.
What are the key properties of methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate?
methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 342.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 3238205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).