3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one

C18H27N3O2 — CID 96837490

IUPAC3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H]1CN(C)c2ccccc2CN1CCC(=O)N1CCOCC1
InChIInChI=1S/C18H27N3O2/c1-15-13-19(2)17-6-4-3-5-16(17)14-21(15)8-7-18(22)20-9-11-23-12-10-20/h3-6,15H,7-14H2,1-2H3/t15-/m1/s1
InChIKeyTUKPKNOPUAWHIY-OAHLLOKOSA-N
MW317.43 g/mol
LogP1.58
Rot. Bonds3

About 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one

3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 96837490) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID96837490
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H]1CN(C)c2ccccc2CN1CCC(=O)N1CCOCC1
InChIInChI=1S/C18H27N3O2/c1-15-13-19(2)17-6-4-3-5-16(17)14-21(15)8-7-18(22)20-9-11-23-12-10-20/h3-6,15H,7-14H2,1-2H3/t15-/m1/s1
InChIKeyTUKPKNOPUAWHIY-OAHLLOKOSA-N
XLogP1.58
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
CID 124695776
4-benzyl-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 11402886
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 109015672
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one
CID 119893341
3-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 56793687
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
CID 120565781
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 20899611
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
CID 96569671
4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile
CID 75393968
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 124614824
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
3-[(2S,4R)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 96519422

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one (CID 96837490) is 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one is C[C@@H]1CN(C)c2ccccc2CN1CCC(=O)N1CCOCC1.
What is the InChIKey of 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is TUKPKNOPUAWHIY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15-13-19(2)17-6-4-3-5-16(17)14-21(15)8-7-18(22)20-9-11-23-12-10-20/h3-6,15H,7-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one?
3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 317.43 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 96837490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).