1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one

C20H25N3O — CID 97027113

IUPAC1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)CCc1cccnc1
InChIInChI=1S/C20H25N3O/c1-3-18-15-22(2)19-9-5-4-8-17(19)14-23(18)20(24)11-10-16-7-6-12-21-13-16/h4-9,12-13,18H,3,10-11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyCSXLXEWDTLVZLS-SFHVURJKSA-N
MW323.44 g/mol
LogP3.27
Rot. Bonds4

About 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one

1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 97027113) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID97027113
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)CCc1cccnc1
InChIInChI=1S/C20H25N3O/c1-3-18-15-22(2)19-9-5-4-8-17(19)14-23(18)20(24)11-10-16-7-6-12-21-13-16/h4-9,12-13,18H,3,10-11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyCSXLXEWDTLVZLS-SFHVURJKSA-N
XLogP3.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95326480
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 124614824
2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
CID 97097760
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone
CID 71921912
[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 96537687
1-(3-methyl-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-pyridin-3-ylpropan-1-one
CID 110117668
3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
CID 124695776
3-ethyl-1-methyl-N-(5-propan-2-yl-1,2-oxazol-3-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 139013057
4-hydroxy-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 43356906
1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 114289980
1-[3-(methylaminomethyl)morpholin-4-yl]-3-pyridin-3-ylpropan-1-one
CID 115270965
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one (CID 97027113) is 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one is CC[C@H]1CN(C)c2ccccc2CN1C(=O)CCc1cccnc1.
What is the InChIKey of 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is CSXLXEWDTLVZLS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O/c1-3-18-15-22(2)19-9-5-4-8-17(19)14-23(18)20(24)11-10-16-7-6-12-21-13-16/h4-9,12-13,18H,3,10-11,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one?
1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 97027113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).