[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

C18H21N3O2 — CID 96537687

IUPAC[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H21N3O2/c1-3-16-13-19(2)17-7-5-4-6-15(17)12-21(16)18(22)14-8-10-20(23)11-9-14/h4-11,16H,3,12-13H2,1-2H3/t16-/m1/s1
InChIKeyRKFYJLWCTNRXRL-MRXNPFEDSA-N
MW311.38 g/mol
LogP2.19
Rot. Bonds2

About [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 96537687) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
PubChem CID96537687
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H21N3O2/c1-3-16-13-19(2)17-7-5-4-6-15(17)12-21(16)18(22)14-8-10-20(23)11-9-14/h4-11,16H,3,12-13H2,1-2H3/t16-/m1/s1
InChIKeyRKFYJLWCTNRXRL-MRXNPFEDSA-N
XLogP2.19
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71921913
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1,2-oxazol-3-yl)methanone
CID 71921917
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(oxolan-2-yl)methanone
CID 71972375
[5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
CID 97325252
1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 97053281
(5R)-5-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
CID 71921911
N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 96537682
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone
CID 71921912
1-cyclopropyl-3-[2-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]urea
CID 97053886
(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one
CID 124777577
(5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one
CID 124725710
5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid
CID 99820445

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The IUPAC name of [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (CID 96537687) is [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.
What is the SMILES notation for [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The canonical SMILES for [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is CC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is RKFYJLWCTNRXRL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-3-16-13-19(2)17-7-5-4-6-15(17)12-21(16)18(22)14-8-10-20(23)11-9-14/h4-11,16H,3,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 311.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 96537687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).