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

C18H25N3O2 — CID 124725710

IUPAC(5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one
SMILESCC[C@@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1CCC(=O)NC1
InChIInChI=1S/C18H25N3O2/c1-3-15-12-20(2)16-7-5-4-6-14(16)11-21(15)18(23)13-8-9-17(22)19-10-13/h4-7,13,15H,3,8-12H2,1-2H3,(H,19,22)/t13-,15+/m0/s1
InChIKeyBKXFJRLMJBRPCC-DZGCQCFKSA-N
MW315.42 g/mol
LogP1.77
Rot. Bonds2

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

(5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one (PubChem CID 124725710) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one
PubChem CID124725710
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one
SMILESCC[C@@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1CCC(=O)NC1
InChIInChI=1S/C18H25N3O2/c1-3-15-12-20(2)16-7-5-4-6-14(16)11-21(15)18(23)13-8-9-17(22)19-10-13/h4-7,13,15H,3,8-12H2,1-2H3,(H,19,22)/t13-,15+/m0/s1
InChIKeyBKXFJRLMJBRPCC-DZGCQCFKSA-N
XLogP1.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one?
The IUPAC name of (5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one (CID 124725710) is (5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one.
What is the SMILES notation for (5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one?
The canonical SMILES for (5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one is CC[C@@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1CCC(=O)NC1.
What is the InChIKey of (5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one?
The InChIKey is BKXFJRLMJBRPCC-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-15-12-20(2)16-7-5-4-6-14(16)11-21(15)18(23)13-8-9-17(22)19-10-13/h4-7,13,15H,3,8-12H2,1-2H3,(H,19,22)/t13-,15+/m0/s1.
What are the key properties of (5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one?
(5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one has a molecular weight of 315.42 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one is sourced from PubChem (CID 124725710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).