(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one

C19H27N3O2 — CID 124777577

IUPAC(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1CCN(C)C(=O)C1
InChIInChI=1S/C19H27N3O2/c1-4-16-13-21(3)17-8-6-5-7-15(17)12-22(16)19(24)14-9-10-20(2)18(23)11-14/h5-8,14,16H,4,9-13H2,1-3H3/t14-,16-/m0/s1
InChIKeyVWKSRPJXAQYGSI-HOCLYGCPSA-N
MW329.44 g/mol
LogP2.11
Rot. Bonds2

About (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one

(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one (PubChem CID 124777577) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one
PubChem CID124777577
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1CCN(C)C(=O)C1
InChIInChI=1S/C19H27N3O2/c1-4-16-13-21(3)17-8-6-5-7-15(17)12-22(16)19(24)14-9-10-20(2)18(23)11-14/h5-8,14,16H,4,9-13H2,1-3H3/t14-,16-/m0/s1
InChIKeyVWKSRPJXAQYGSI-HOCLYGCPSA-N
XLogP2.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one?
The IUPAC name of (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one (CID 124777577) is (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one.
What is the SMILES notation for (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one?
The canonical SMILES for (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one is CC[C@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1CCN(C)C(=O)C1.
What is the InChIKey of (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one?
The InChIKey is VWKSRPJXAQYGSI-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-16-13-21(3)17-8-6-5-7-15(17)12-22(16)19(24)14-9-10-20(2)18(23)11-14/h5-8,14,16H,4,9-13H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one?
(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one has a molecular weight of 329.44 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 124777577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).