2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide

C19H22FN3O2 — CID 131696145

IUPAC2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CN(C(=O)c2ccc(F)cc2C)Cc2cccn2C1
InChIInChI=1S/C19H22FN3O2/c1-13-8-15(20)5-6-17(13)19(25)23-11-14(9-18(24)21-2)10-22-7-3-4-16(22)12-23/h3-8,14H,9-12H2,1-2H3,(H,21,24)
InChIKeyVCXFWHUDMLOFCE-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.34
Rot. Bonds3

About 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide

2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide (PubChem CID 131696145) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide
PubChem CID131696145
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CN(C(=O)c2ccc(F)cc2C)Cc2cccn2C1
InChIInChI=1S/C19H22FN3O2/c1-13-8-15(20)5-6-17(13)19(25)23-11-14(9-18(24)21-2)10-22-7-3-4-16(22)12-23/h3-8,14H,9-12H2,1-2H3,(H,21,24)
InChIKeyVCXFWHUDMLOFCE-UHFFFAOYSA-N
XLogP2.34
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide 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

(4-fluoro-2-methylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 112706029
1-(4-fluoro-2-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103820449
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
(4-fluoro-2-methylphenyl)-[(5R)-5-(pyrimidin-2-yloxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 124789315
(4-fluoro-2-methylphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313557
[3-ethyl-4-(ethylamino)piperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 114506842
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 103820381
1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705363
(4-fluoro-2-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130766014
1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 115745793
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide (CID 131696145) is 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide is CNC(=O)CC1CN(C(=O)c2ccc(F)cc2C)Cc2cccn2C1.
What is the InChIKey of 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide?
The InChIKey is VCXFWHUDMLOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-13-8-15(20)5-6-17(13)19(25)23-11-14(9-18(24)21-2)10-22-7-3-4-16(22)12-23/h3-8,14H,9-12H2,1-2H3,(H,21,24).
What are the key properties of 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide?
2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide has a molecular weight of 343.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide is sourced from PubChem (CID 131696145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).