[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone

C17H21FN4O — CID 97466939

IUPAC[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone
SMILESCN(C)Cc1cnc2n1CCN(C(=O)c1cccc(F)c1)CC2
InChIInChI=1S/C17H21FN4O/c1-20(2)12-15-11-19-16-6-7-21(8-9-22(15)16)17(23)13-4-3-5-14(18)10-13/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyFEPUUWXEANKWHO-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.78
Rot. Bonds3

About [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone

[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone (PubChem CID 97466939) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone
PubChem CID97466939
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone
SMILESCN(C)Cc1cnc2n1CCN(C(=O)c1cccc(F)c1)CC2
InChIInChI=1S/C17H21FN4O/c1-20(2)12-15-11-19-16-6-7-21(8-9-22(15)16)17(23)13-4-3-5-14(18)10-13/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyFEPUUWXEANKWHO-UHFFFAOYSA-N
XLogP1.78
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

(3-chlorophenyl)-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 155876586
3-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]benzonitrile
CID 97390176
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119710242
(3-fluorophenyl)-[4-[methyl(1,2,5-oxadiazol-3-ylmethyl)amino]piperidin-1-yl]methanone
CID 167755501
(3-fluorophenyl)-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53015177
(2R)-2-[4-(3-fluorobenzoyl)piperazin-1-yl]butanoic acid
CID 129401472
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110365289
[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone;hydrochloride
CID 71779994
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
CID 97060954
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone (CID 97466939) is [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone is CN(C)Cc1cnc2n1CCN(C(=O)c1cccc(F)c1)CC2.
What is the InChIKey of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone?
The InChIKey is FEPUUWXEANKWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-20(2)12-15-11-19-16-6-7-21(8-9-22(15)16)17(23)13-4-3-5-14(18)10-13/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone?
[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone has a molecular weight of 316.38 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 97466939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).